Search

We present a comprehensive study of the low-energy band structure and Fermi surface (FS) topology of $A$Co$_2$As$_2$ ($A=$ Ca, Sr, Ba, Eu) using high-resolution angle-resolved photoemission spectroscopy. The experimental FS topology and band dispersion data are compared with theoretical full-potential linearized augmented-plane-wave (FP-LAPW) calculations, which yielded reasonably good agreement. We demonstrate that the FS maps of $A$Co$_2$As$_2$ are significantly different from those of the parent compounds of Fe-based high-temperature superconductors. Further, the FSs of CaCo$_2$As$_2$ do not show significant changes across its antiferromagnetic transition temperature. The band dispersions extracted in different momentum $(k_{\it x}, k_{\it y})$ directions show a small electron pocket at the center and a large electron pocket at the corner of the Brillouin zone (BZ). The absence of the hole FS in these compounds does not allow nesting between pockets at the Fermi energy ({\it E}$_{\rm F}$), which is in contrast to $A$Fe$_2$As$_2$-type parent compounds of the iron-based superconductors. Interestingly, we find that the hole bands are moved 300--400~meV below $E_{\rm F}$ depending on the $A$ element. Moreover, the existence of nearly flat bands in the vicinity of $E_{\rm F}$ are consistent with the large density of states at $E_{\rm F}$. These results are important to understand the physical properties as well as the possibility of the emergence of superconductivity in related materials., submitted

We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in a quadratic form, which can then be exactly solved. The theory can be constructed within the density functional theory framework, and a self-consistent scheme is proposed for solving the exact density functional theory. We apply the theory to structurally-disordered systems, symmetric and asymmetric Hubbard dimers, and the corresponding lattice models. The single fermion excitation spectra show a persistent gap due to the fermionic-entanglement-induced pairing condensate. For disordered systems, the density of states at the edge of the gap diverges in the thermodynamic limit, suggesting a topologically ordered phase. A sharp resonance is predicted as the gap is not dependent on the temperature of the system. For the symmetric Hubbard model, the gap for both half-filling and doped case suggests that the quantum phase transition between the antiferromagnetic and superconducting phases is continuous.

Using density functional theory (DFT) methods, we have calculated X-ray absorption spectroscopy (XAS) and X-ray circular dichroism (XMCD) spectra in bulk and thin films of Fe$_3$GeTe$_2$, CrI$_3$, and CrGeTe$_3$. DFT+$U$ methods are employed for better handling of correlation effects of 3$d$ electrons of transition metals. We discuss relations between the density of states, radial matrix elements, and the corresponding spectra. By comparing the calculated spectra with previously measured spectra, we discuss the reliability of DFT+$U$ methods to describe the electronic structures of these materials and determine the corresponding optimal $U$ and $J$ parameters.

The Co2V2O7 is recently reported to exhibit amazing magnetic field-induced magnetization plateaus and ferroelectricity, but its magnetic ground state remains ambiguous due to its structural complexity. Magnetometry measurements, and time-of-flight neutron powder diffraction (NPD) have been employed to study the structural and magnetic properties of Co2V2O7, which consists of two non-equivalent Co sites. Upon cooling below the Ne\'el temperature TN = 6.3 K, we observe magnetic Bragg peaks at 2K in NPD which indicated the formation of long range magnetic order of Co2+ moments. After symmetry analysis and magnetic structure refinement, we demonstrate that Co2V2O7 possesses a complicated non-collinear magnetic ground state with Co moments mainly located in b-c plane and forming a non-collinear spin-chain-like structure along the c-axis. The ab initio calculations demonstrate that the non-collinear magnetic structure is more stable than various ferromagnetic states at low temperature. The non-collinear magnetic structure with canted up-up-down-down spin configuration is considered as the origin of magnetoelectric coupling in Co2V2O7 because the inequivalent exchange striction induced by the spin-exchange interaction between the neighboring spins is the driving force of ferroelectricity. Besides, it is found that the deviation of lattice parameters a and b is opposite below TN, while the lattice parameter c and stay almost constant below TN, evidencing the anisotropic magnetoelastic coupling in Co2V2O7., Comment: 9 pages, 8 figures

By understanding the small easy axis magnetocrystalline anisotropy energy (MAE) of hexagonal Ce2Co17, an attempt has been made to improve anisotropy and consequently to obtain better characteristics for a high energy permanent magnet via site selective substitutional doping of Ce/Co with suitable elements. The present calculations of the electronic and magnetic properties of Ce2Co17 and related substituted compounds have been performed using the full potential linear augmented plane wave (FPLAPW) method within the generalized gradient approximation (GGA). Sm-substituted compounds were simulated using Coulomb corrected GGA (GGA+U) to provide a better representation of energy bands due to the strongly correlated Sm-f electrons. The formation energies for all substituted compounds are found to be negative which indicate their structural stability. Of the substitutions, Zr substitution at the Co-dumbbell site enhances uniaxial anisotropy of Ce2Co17. Furthermore, Sm-substitution at Ce-2c sites favors incremental MAE whereas a La-substitution at both 2b- and 2c-sites depletes the tiny MAE in Ce2Co17. These observed trends in the MAE have been examined in terms of contributions from various electronic states. Finally, Ce2Zr2Co15 and SmCeCo17 are foreseen as suitable materials for designing permanent magnets derived from the crystal lattice structure of hexagonal Ce2Co17., 8 pages, 8 figures, 1 table

Substantial amounts of the transition metals Mn, Fe, Co, and Ni can be substituted for Li in single crystalline Li$_2$(Li$_{1-x}T_x$)N. Isothermal and temperature-dependent magnetization measurements reveal local magnetic moments with magnitudes significantly exceeding the spin-only value. The additional contributions stem from unquenched orbital moments that lead to rare-earth-like behavior of the magnetic properties. Accordingly, extremely large magnetic anisotropies have been found. Most notably, the magnetic anisotropy alternates as easy-plane $\rightarrow$ easy-axis $\rightarrow$ easy-plane $\rightarrow$ easy-axis when progressing from $T$ = Mn $\rightarrow$ Fe $\rightarrow$ Co $\rightarrow$ Ni. This behavior can be understood based on a perturbation approach in an analytical, single-ion model. The calculated magnetic anisotropies show a surprisingly good agreement with the experiment and capture the basic features observed for the different transition metals., 5 pages, 3 figures, published as PRB Rapid Communication, Fig. 3 updated

We present high-energy x-ray diffraction data under applied pressures up to p = 29 GPa, neutron diffraction measurements up to p = 1.1 GPa, and electrical resistance measurements up to p = 5.9 GPa, on SrCo2As2. Our x-ray diffraction data demonstrate that there is a first-order transition between the tetragonal (T) and collapsed-tetragonal (cT) phases, with an onset above approximately 6 GPa at T = 7 K. The pressure for the onset of the cT phase and the range of coexistence between the T and cT phases appears to be nearly temperature independent. The compressibility along the a-axis is the same for the T and cT phases whereas, along the c-axis, the cT phase is significantly stiffer, which may be due to the formation of an As-As bond in the cT phase. Our resistivity measurements found no evidence of superconductivity in SrCo2As2 for p = 1.8 K. The resistivity data also show signatures consistent with a pressure-induced phase transition for p >= 5.5 GPa. Single-crystal neutron diffraction measurements performed up to 1.1 GPa in the T phase found no evidence of stripe-type or A-type antiferromagnetic ordering down to 10 K. Spin-polarized total-energy calculations demonstrate that the cT phase is the stable phase at high pressure with a c/a ratio of 2.54. Furthermore, these calculations indicate that the cT phase of SrCo2As2 should manifest either A-type antiferromagnetic or ferromagnetic order., 6 pages, 5 figures

The crystallographic and physical properties of polycrystalline and single crystal samples of BaCo2As2 and K-doped Ba{1-x}K{x}Co2As2 (x = 0.06, 0.22) are investigated by x-ray and neutron powder diffraction, magnetic susceptibility chi, magnetization, heat capacity Cp, {75}As NMR and electrical resistivity rho measurements versus temperature T. The crystals were grown using both Sn flux and CoAs self-flux, where the Sn-grown crystals contain 1.6-2.0 mol% Sn. All samples crystallize in the tetragonal ThCr2Si2-type structure (space group I4/mmm). For BaCo2As2, powder neutron diffraction data show that the c-axis lattice parameter exhibits anomalous negative thermal expansion from 10 to 300 K, whereas the a-axis lattice parameter and the unit cell volume show normal positive thermal expansion over this T range. No transitions in BaCo2As2 were found in this T range from any of the measurements. Below 40-50 K, we find rho ~ T^2 indicating a Fermi liquid ground state. A large density of states at the Fermi energy D(EF) ~ 18 states/(eV f.u.) for both spin directions is found from low-T Cp(T) measurements, whereas the band structure calculations give D(EF) = 8.23 states/(eV f.u.). The {75}As NMR shift data versus T have the same T dependence as the chi(T) data, demonstrating that the derived chi(T) data are intrinsic. The observed {75}As nuclear spin dynamics are consistent with the presence of ferromagnetic and/or stripe-type antiferromagnetic spin fluctuations. The crystals of Ba{0.78}K{0.22}Co2As2 were grown in Sn flux and show properties very similar to those of undoped BaCo2As2. On the other hand, the crystals from two batches of Ba{0.94}K{0.06}Co2As2 grown in CoAs self-flux show evidence of weak ferromagnetism at T < 10 K with small ordered moments at 1.8 K of 0.007 and 0.03 muB per formula unit, respectively., 23 pages, 27 figures, 3 tables, 72 references

We report studies of CaCo{1.86}As2 single crystals. The electronic structure is probed by angle-resolved photoemission spectroscopy (ARPES) measurements of CaCo{1.86}As2 and by full-potential linearized augmented-plane-wave calculations for the supercell Ca8Co15As16 (CaCo{1.88}As2). Our XRD crystal structure refinement is consistent with the previous combined refinement of x-ray and neutron powder diffraction data showing a collapsed-tetragonal ThCr2Si2-type structure with 7(1)% vacancies on the Co sites corresponding to the composition CaCo{1.86}As2 [D. G. Quirinale et al., Phys. Rev. B 88, 174420 (2013)]. The anisotropic magnetic susceptibility chi(T) data are consistent with the magnetic neutron diffraction data of Quirianale et al. that demonstrate the presence of A-type collinear antiferromagnetic order below the Neel temperature TN = 52(1) K with the easy axis being the tetragonal c axis. However, no clear evidence from the resistivity rho(T) and heat capacity Cp(T) data for a magnetic transition at TN is observed. A metallic ground state is demonstrated from band calculations and the rho(T), Cp(T) and ARPES data, and spin-polarized calculations indicate a competition between the A-type AFM and FM ground states. The Cp(T) data exhibit a large Sommerfield electronic coefficient reflecting a large density of states at the Fermi energy D(EF), consistent with the band structure calculations which also indicate a large D(EF) arising from Co 3d bands. At 1.8 K the M(H) data for H|| c exhibit a well-defined first-order spin-flop transition at an applied field of 3.5 T. The small ordered moment of 0.3 muB/Co obtained from the M(H) data at low T, the large exchange enhancement of chi and the lack of a self-consistent interpretation of the chi(T) and M(H,T) data in terms of a local moment Heisenberg model together indicate that the magnetism of CaCo{1.86}As2 is itinerant., 18 pages, 15 figures, 4 tables, 61 references; v2: extended the fits of experimental data by additional electronic structure calculations; published version

We use angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations to study the electronic structure of CaFe$_2$As$_2$ in previously unexplored collapsed tetragonal (CT) phase. This unusual phase of the iron arsenic high temperature superconductors was hard to measure as it exists only under pressure. By inducing internal strain, via the post growth, thermal treatment of the single crystals, we were able to stabilize the CT phase at ambient-pressure. We find significant differences in the Fermi surface topology and band dispersion data from the more common orthorhombic-antiferromagnetic or tetragonal-paramagnetic phases, consistent with electronic structure calculations. The top of the hole bands sinks below the Fermi level, which destroys the nesting present in parent phases. The absence of nesting in this phase along with apparent loss of Fe magnetic moment, are now clearly experimentally correlated with the lack of superconductivity in this phase., Comment: 5 pages, 4 figures, accepted in PRB(RC)

We use angle-resolved photoemission spectroscopy and full-potential linearized augmented-plane-wave (FP-LAPW) calculations to study the electronic structure of BaCo2As2. The Fermi surface (FS) maps and the corresponding band dispersion data (at 90 K and 200 K) reveal a small electron pocket at the center and a large electron pocket at the corner of the Brillouin zone. Therefore the nesting between electron and hole FS pockets is absent in this compound, in contrast to the parent compounds of FeAs-based high-T_c superconductors. The electronic structure at about 500 meV binding energy is very similar to features at the chemical potential in BaFe2As2. This indicates that complete substitution of Co for Fe causes a nearly rigid shift in the Fermi energy by adding two electrons per formula unit without significant changes in the band dispersions. The experimental FS topology as well as band dispersion data are in reasonable agreement with the FP-LAPW calculations., Comment: 13 pages, 6 figures

In tetragonal SrCo2As2 single crystals, inelastic neutron scattering measurements demonstrated that strong stripe-type antiferromagnetic (AFM) correlations occur at a temperature T = 5 K [W. Jayasekara et al., arXiv:1306.5174] that are the same as in the isostructural AFe2As2 (A = Ca, Sr, Ba) parent compounds of high-Tc superconductors. This surprising discovery suggests that SrCo2As2 may also be a good parent compound for high-Tc superconductivity. Here, structural and thermal expansion, electrical resistivity rho, angle-resolved photoemission spectroscopy (ARPES), heat capacity Cp, magnetic susceptibility chi, 75As NMR and neutron diffraction measurements of SrCo2As2 crystals are reported together with LDA band structure calculations that shed further light on this fascinating material. The c-axis thermal expansion coefficient alpha_c is negative from 7 to 300 K, whereas alpha_a is positive over this T range. The rho(T) shows metallic character. The ARPES measurements and band theory confirm the metallic character and in addition show the presence of a flat band near the Fermi energy E_F. The band calculations exhibit an extremely sharp peak in the density of states D(E_F) arising from a flat d_{x^2 - y^2} band. A comparison of the Sommerfeld coefficient of the electronic specific heat with chi(T = 0) suggests the presence of strong ferromagnetic itinerant spin correlations which on the basis of the Stoner criterion predicts that SrCo2As2 should be an itinerant ferromagnet, in conflict with the magnetization data. The chi(T) does have a large magnitude, but also exhibits a broad maximum at 115 K suggestive of dynamic short-range AFM spin correlations, in agreement with the neutron scattering data. The measurements show no evidence for any type of phase transition between 1.3 and 300 K and we propose that metallic SrCo2As2 has a gapless quantum spin-liquid ground state., Comment: 24 pages, 18 figures, 4 tables, 97 references; v2: updated Ref. 23 and corrected several typos; v3: minor revisions, published version. This is a companion paper to arXiv:1306.5174

We have performed detailed studies of the temperature evolution of the electronic structure in Ba(Fe(1-x)Ru(x))2As2 using Angle Resolved Photoemission Spectroscopy (ARPES). Surprisingly, we find that the binding energy of both hole and electron bands changes significantly with temperature in pure and Ru substituted samples. The hole and electron pockets are well nested at low temperature in unsubstituted (BaFe2As2) samples, which likely drives the spin density wave (SDW) and resulting antiferromagnetic order. Upon warming, this nesting is degraded as the hole pocket shrinks and the electron pocket expands. Our results demonstrate that the temperature dependent nesting may play an important role in driving the antiferromagnetic/paramagnetic phase transition., 5 pages, 6 figures

The Fermi surfaces (FS's) and band dispersions of EuRh2As2 have been investigated using angle-resolved photoemission spectroscopy. The results in the high-temperature paramagnetic state are in good agreement with the full potential linearized augmented plane wave calculations, especially in the context of the shape of the two-dimensional FS's and band dispersion around the Gamma (0,0) and X (pi,pi) points. Interesting changes in band folding are predicted by the theoretical calculations below the magnetic transition temperature Tn=47K. However, by comparing the FS's measured at 60K and 40K, we did not observe any signature of this transition at the Fermi energy indicating a very weak coupling of the electrons to the ordered magnetic moments or strong fluctuations. Furthermore, the FS does not change across the temperature (~ 25K) where changes are observed in the Hall coefficient. Notably, the Fermi surface deviates drastically from the usual FS of the superconducting iron-based AFe2As2 parent compounds, including the absence of nesting between the Gamma and X FS pockets., Comment: 4 pages, 4 figures

The spin fluctuation spectra from nonsuperconducting Cu-substituted, and superconducting Co-substituted, BaFe2As2 are compared quantitatively by inelastic neutron scattering measurements and are found to be indis- tinguishable. Whereas diffraction studies show the appearance of incommensurate spin-density wave order in Co and Ni substituted samples, the magnetic phase diagram for Cu substitution does not display incommensu- rate order, demonstrating that simple electron counting based on rigid-band concepts is invalid. These results, supported by theoretical calculations, suggest that substitutional impurity effects in the Fe plane play a signifi- cant role in controlling magnetism and the appearance of superconductivity, with Cu distinguished by enhanced impurity scattering and split-band behavior., Comment: 5 pages, 5 figures, Major change in the manuscript

The compound BaMn2As2 with the tetragonal ThCr2Si2 structure is a local-moment antiferromagnetic insulator with a Neel temperature TN = 625 K and a large ordered moment mu = 3.9 mu_B/Mn. We demonstrate that this compound can be driven metallic by partial substitution of Ba by K, while retaining the same crystal and antiferromagnetic structures together with nearly the same high TN and large mu. Ba_{1-x}K_xMn2As2 is thus the first metallic ThCr2Si2-type MAs-based system containing local 3d transition metal M magnetic moments, with consequences for the ongoing debate about the local moment versus itinerant pictures of the FeAs-based superconductors and parent compounds. The Ba_{1-x}K_xMn2As2 class of compounds also forms a bridge between the layered iron pnictides and cuprates and may be useful to test theories of high Tc superconductivity., 5 two-column typeset pages, 5 figures, 20 references; v2: minor revisions, 4 new references, published version

Neutron diffraction studies of Ba(Fe[1-x]Co[x])2As2 reveal that commensurate antiferromagnetic order gives way to incommensurate magnetic order for Co compositions between 0.056 < x < 0.06. The incommensurability has the form of a small transverse splitting (0, +-e, 0) from the nominal commensurate antiferromagnetic propagation vector Q[AFM] = (1, 0, 1) (in orthorhombic notation) where e = 0.02-0.03 and is composition dependent. The results are consistent with the formation of a spin-density wave driven by Fermi surface nesting of electron and hole pockets and confirm the itinerant nature of magnetism in the iron arsenide superconductors., 14 pages, 3 figures

We describe x-ray resonant magnetic diffraction measurements at the Fe K-edge of both the parent BaFe2As2 and superconducting Ba(Fe0.953Co0.047)2As2 compounds. From these high-resolution measurements we conclude that the magnetic structure is commensurate for both compositions. The energy spectrum of the resonant scattering is in reasonable agreement with theoretical calculations using the full-potential linear augmented plane wave method with a local density functional., 5 pages, 3 figures; accepted for publication in Phys. Rev. B Rapid Comm

The iron magnetic form factor in SrFe2As2 has been determined by neutron diffraction and by density functional theory (DFT). As noted previously, the magnitude of the calculated moment using DFT is sensitive to the Fe-As distance. However, the shape of the calculated form factor is practically insensitive to the Fe-As distance, and further we show that the form factor closely resembles that of bcc iron, and agrees well with experiment. The spin density exhibits some anisotropy due to geometry and As hybridization., 4 pages, 4 figures, accepted by PRB Rapid Communication

We investigate how the ligand substitution affects the intra-molecular spin exchange interactions, studying a prototypal family of single-molecule magnets comprising dodecanuclear cluster molecules [Mn12O12(COOR)16]. We identify a simple scheme based on accumulated Pauling electronegativity numbers (a.e.n.) of the carboxylate ligand groups (R). The redistribution of the electron density, controlled by a.e.n. of a ligand, changes the degree of hybridization between 3d electrons of manganese and 2p electrons of oxygen atoms, thus changing the exchange interactions. This scheme, despite its conceptual simplicity, provides a strong correlation with the exchange energies associated with carboxylate bridges, and is confirmed by the electronic structure calculations taking into account the Coulomb correlations in magnetic molecules., Comment: 18 pages, 1 table, 4 figures. Accepted to "Inorganic Chemistry"

In the iron pnictides, the strong sensitivity of the iron magnetic moment to the arsenic position suggests a significant relationship between phonons and magnetism. We measured the phonon dispersion of several branches in the high temperature tetragonal phase of CaFe2As2 using inelastic x-ray scattering on single-crystal samples. These measurements were compared to ab initio calculations of the phonons. Spin polarized calculations imposing the antiferromagnetic order present in the low temperature orthorhombic phase dramatically improve agreement between theory and experiment. This is discussed in terms of the strong antiferromagnetic correlations that are known to persist in the tetragonal phase., 4 pages, 3 figures; added additional information and references about spin fluctuations

Element-specific x-ray resonant magnetic scattering investigations were performed to determine the magnetic structure of Eu in EuRh2As2. In the temperature range from 46 K down to 6 K, an incommensurate antiferromagnetic (ICM)structure with a temperature dependent propagation vector (0 0 0.9) coexists with a commensurate antiferromagnetic (CM) structure. Angular-dependent measurements of the magnetic intensity indicate that the magnetic moments lie in the tetragonal basal plane and are ferromagnetically aligned within the a-b plane for both magnetic structures. The ICM structure is a spiral-like magnetic structure with a turn angle of 162 deg between adjacent Eu planes. In the CM structure, this angle is 180 deg. These results are consistent with band-structure calculations which indicate a strong sensitivity of the magnetic configuration on the Eu valence., Comment: 5 pages, 5 figures (technical problem with abstract corrected, no other changes)

Single crystal neutron and high-energy x-ray diffraction have identified the phase lines corresponding to transitions between the ambient-pressure tetragonal (T), the antiferromagnetic orthorhombic (O) and the non-magnetic collapsed tetragonal (cT) phases of CaFe2As2. We find no evidence of additional structures for pressures up to 2.5 GPa (at 300 K). Both the T-cT and O-cT transitions exhibit significant hysteresis effects and we demonstrate that coexistence of the O and cT phases can occur if a non-hydrostatic component of pressure is present. Measurements of the magnetic diffraction peaks show no change in the magnetic structure or ordered moment as a function of pressure in the O phase and we find no evidence of magnetic ordering in the cT phase. Band structure calculations show that the transition results in a strong decrease of the iron 3d density of states at the Fermi energy, consistent with a loss of the magnetic moment., List of authors in metadata and typos in labeling of inset in Fig. 1(a) corrected. One ref. added. No other changes

Single crystals of BaRh_2As_2 have been synthesized from a Pb flux. We present the room temperature crystal structure, single crystal x-ray diffraction measurements as a function of temperature T, anisotropic magnetic susceptibility \chi versus T, electrical resistivity in the ab-plane \rho versus T, Hall coefficient versus T and magnetic field H, and heat capacity C versus T measurements on the crystals. The single crystal structure determination confirms that BaRh_2As_2 forms in the tetragonal ThCr_2Si_2 type structure (space group I4/mmm) with lattice parameters a = b = 4.0564(6)\AA and c = 12.797(4) \AA. Band structure calculations show that BaRh_2As_2 should be metallic with a small density of states at the Fermi energy N(E_ F) = 3.49 states/eV f.u. (where f.u. \equiv formula unit) for both spin directions. \rho(T) data in the ab-plane confirm that the material is indeed metallic with a residual resistivity \rho(2K) = 29 \mu \Omega cm, and with a residual resistivity ratio \rho(310K)/\rho(2K) = 5.3. The observed \chi(T) is small (\sim 10^{-5} cm^3/mol) and weakly anisotropic with \chi_{ab}/\chi_ c \approx 2. The C(T) data indicate a small density of states at the Fermi energy with the low temperature Sommerfeld coefficient \gamma = 4.7(9) mJ/mol K^2. There are no indications of superconductivity, spin density wave, or structural transitions between 2K and 300K. We compare the calculated density of states versus energy of BaRh_2As_2 with that of BaFe_2As_2., Comment: Accepted for publication in Phys. Rev. B

We measured the Fermi surface (FS), band dispersion and superconducting gap in LuNi2B2C using Angle Resolved Photoemission Spectroscopy. Experimental data were compared with the tight-binding version of the Linear Muffin-Tin Orbital (LMTO) method and Linearized Augmented Plane-Wave (LAPW) calculations. We found reasonable agreement between the two calculations and experimental data. The measured FS exhibits large parallel regions with a nesting vector that agrees with a previous positron annihilation study and calculations of the generalized susceptibility. The measured dispersion curves also agree reasonably well with the TB-LMTO calculations, albeit with some differences in the strength of the hybridization. In addition, the spectrum in the superconducting state revealed a 2meV superconducting gap. The data also clearly shows the presence of a coherent peak above the chemical potential, that originates from thermally excited electrons above the energy of 2 delta. This feature was not previously observed in the Lu-based material., 5 pages, 3 figures

We use angle-resolved photoemission spectroscopy (ARPES) to investigate the electronic properties of the newly discovered iron-arsenic superconductor, Ba(1-x)K(x)Fe2As2 and non-supercondcuting BaFe2As2. Our study indicates that the Fermi surface of the undoped, parent compound BaFe$_2$As$_2$ consists of hole pocket(s) at Gamma (0,0) and larger electron pocket(s) at X (1,0), in general agreement with full-potential linearized plane wave (FLAPW) calculations. Upon doping with potassium, the hole pocket expands and the electron pocket becomes smaller with its bottom approaching the chemical potential. Such an evolution of the Fermi surface is consistent with hole doping within a rigid band shift model. Our results also indicate that FLAPW calculation is a reasonable approach for modeling the electronic properties of both undoped and K-doped iron arsenites., Comment: 4 pages, 3 figures

Recent investigations of the superconducting iron-arsenide families have highlighted the role of pressure, be it chemical or mechanical, in fostering superconductivity. Here we report that CaFe2As2 undergoes a pressure-induced transition to a non-magnetic, volume "collapsed" tetragonal phase, which becomes superconducting at lower temperature. Spin-polarized total-energy calculations on the collapsed structure reveal that the magnetic Fe moment itself collapses, consistent with the absence of magnetic order in neutron diffraction., Comment: accepted for publication in Phys. Rev. B

We use angle-resolved photoemission spectroscopy (ARPES) to investigate the electronic properties of the newly discovered oxypnictide superconductor, NdFeAsO_{1-x}F_x. We find a well-defined Fermi surface that consists of a large hole pocket at the Brillouin zone center and a smaller electron pocket in each corner of the Brillouin zone. The overall location and shape of the Fermi surface agrees reasonably well with calculations. The band dispersion is quite complicated with many flat bands located just below the chemical potential. We observe a superconducting gap of 20 meV, which indicates that this system is in the strong coupling regime. The emergence of a coherent peak below the critical temperature Tc and diminished spectral weight at the chemical potential above Tc closely resembles the spectral characteristics of the cuprates., Comment: 4 pages, 3 figures. Author names and typos corrected; Fig. 3 upgraded

We investigate the performance of dynamical decoupling methods at suppressing electron spin decoherence from a low-temperature nuclear spin reservoir in a quantum dot. The controlled dynamics is studied through exact numerical simulation, with emphasis on realistic pulse delays and long-time limit. Our results show that optimal performance for this system is attained by a periodic protocol exploiting concatenated design, with control rates substantially slower than expected from the upper spectral cutoff of the bath. For a known initial electron spin state, coherence can saturate at long times, signaling the creation of a stable ``spin-locked'' decoherence-free subspace. Analytical insight on saturation is obtained for a simple echo protocol, in good agreement with numerical results., Comment: 4 pages, 4 figures with 3 of them in color

We have studied the effect of local Coulomb interactions on the electronic structure of the molecular magnet Mn12-acetate within the LDA+U approach. The account of the on-site repulsion results in a finite energy gap and an integer value of the molecule's magnetic moment, both quantities being in a good agreement with the experimental results. The resulting magnetic moments and charge states of non-equivalent manganese ions agree very well with experiments. The calculated values of the intramolecular exchange parameters depend on the molecule's spin configuration, differing by 25-30% between the ferrimagnetic ground state and the completely ferromagnetic configurations. The values of the ground-state exchange coupling parameters are in reasonable agreement with the recent data on the magnetization jumps in megagauss magnetic fields. Simple estimates show that the obtained exchange parameters can be applied, at least qualitatively, to the description of the spin excitations in Mn12-acetate., RevTeX, LaTeX2e, 4 EPS figures

The dynamics of real magnets is often governed by several interacting processes taking place simultaneously at different length scales. For dynamical simulations the relevant length scales should be coupled, and the energy transfer accurately described. We show that in this case the micromagnetic theory is not always reliable. We present a coarse-graining approach applicable to nonlinear problems, which provides a unified description of all relevant length scales, allowing a smooth, seamless coupling. The simulations performed on model systems show that the coarse-graining approach achieves nearly the precision of all-atom simulations., 4 RevTeX pages, 4 EPS figures

We report on the detection of pulsed, broad-band, X-ray emission from the transient source RX J0117.6-7330. The pulse period of 22 seconds is detected by the ROSAT/PSPC instrument in a 1992 Sep 30 - Oct 2 observation and by the CGRO/BATSE instrument during the same epoch. Hard X-ray pulsations are detectable by BATSE for approximately 100 days surrounding the ROSAT observation (1992 Aug 28 - Dec 8). The total directly measured X-ray luminosity during the ROSAT observation is 1.0E38 (d/60 kpc)^2 ergs s-1. The pulse frequency increases rapidly during the outburst, with a peak spin-up rate of 1.2E-10 Hz s-1 and a total frequency change 1.8%. The pulsed percentage is 11.3% from 0.1-2.5 keV, increasing to at least 78% in the 20-70 keV band. These results establish RX J0117.6-7330 as a transient Be binary system., 17 pages, Latex, aasms, accepted for publication in ApJ Letters

We present the results of the analysis of RXTE, BATSE and optical/infrared data of the 1998 outburst of the X-ray transient system XTE J0421+560 (CI Cam). The X-ray outburst shows a very fast decay (initial e-folding time ~0.5 days, slowing down to ~2.3 days). The X-ray spectrum in the 2-25 keV band is complex, softening considerably during decay and with strongly variable intrinsic absorption. A strong iron emission line is observed. No fast time variability is detected (~ 2 kpc. At this distance the peak 2-25 keV luminosity is ~4 x 10^37 erg/s. We compare the properties of this peculiar system with those of the Be/NS LMC transient A 0538-66 and suggest that CI Cam is of similar nature. The presence of strong radio emission during outburst indicates that the compact object is likely to be a black hole or a weakly magnetized neutron star., Accepted for publication on The Astrophysical Journal, July 1999

In this work, the many-spin interactions taking place in Mn12 large-spin clusters are extensively studied using the 8-spin model Hamiltonian, for which we determine the possible parameters based on experimental data. Account of the many-spin excitations satisfactorily explains positions of the neutron scattering peaks, results of EPR measurements and the temperature dependence of magnetic susceptibility. In particular, strong Dzyaloshinsky-Morya interactions are found to be important for description of neutron scattering data. The role of these interactions for the relaxation of the magnetization is qualitatively discussed., REVTeX, 9 pages, 4 figures

A new type of mesoscopic quantum effect in large-spin molecules possessing easy-axis anisotropy, such as Mn12, is predicted. The response of such a system to an external field applied perpendicular to the easy axis is considered. It is shown that the susceptibility of this system exhibits a peculiar peak of purely quantum origin. This effect arises from very general properties of quantum fluctuations in spin systems. We demonstrate that the effect is entirely accessible for contemporary experimental techniques. Our studies show that the many-spin nature of the Mn12 clusters is important for a correct description of this quantum peak., Comment: REVTeX, 3 pages, 6 figures (postscript)

GRO J2058+42, a transient 198 second x-ray pulsar, was discovered by the Burst and Transient Source Experiment (BATSE) on the Compton Gamma-Ray Observatory (CGRO), during a "giant" outburst in 1995 September-October. The total flux peaked at about 300 mCrab (20-50 keV) as measured by Earth occultation. The pulse period decreased from 198 s to 196 s during the 46-day outburst. The pulse shape evolved over the course of the outburst and exhibited energy dependent variations. BATSE observed five additional weak outbursts from GRO J2058+42, each with two week duration and peak pulsed flux of about 15 mCrab (20-50 keV), that were spaced by about 110 days. An observation of the 1996 November outburst by the Rossi X-ray Timing Explorer (RXTE) Proportional Counter Array (PCA) localized the source to within a 4\arcmin radius error circle (90 % confidence) centered on R.A. = 20h 59m.0, Decl. = 41 deg 43 arcmin (J2000). Additional shorter outbursts with peak pulsed fluxes of about 8 mCrab were detected by BATSE halfway between the first four 15 mCrab outbursts. The RXTE All-Sky Monitor detected all 8 weak outbursts with approximately equal durations and intensities. GRO J2058+42 is most likely a Be/X-ray binary that appears to outburst at periastron and apastron. No optical counterpart has been identified to date and no x-ray source was present in the error circle in archival ROSAT observations., Comment: 19 pages including 10 figures. Accepted for publication in the Astrophysical Journal

We report RXTE/PCA observations of 4U 1608-52 on March 15, 18 and 22 immediately after the outburst in early 1996. The persistent count rates ranged from 190 to 450 cps (1-60 keV). During this period of time, 4U 1608-52 was in the island state. We detected QPO features in the power density spectra (PDS) at 567-800 Hz on March 15 and 22, with source fractional root-mean-square (rms) amplitude of 13%-17% and widths of 78-180 Hz. The average rms amplitude of these QPO features is positively correlated with the energy. Our results imply that the neutron star spin frequency is possibly between 300 Hz and 365 Hz., 12 pages,AASTeX, 6 figures, accepted in ApJ Letters

The operation of CGRO/BATSE continues to produce, after more than 5 years, a valuable database for the study of long-term variability in bright hard X-ray sources. The all-sky capability of BATSE provides, using the Earth occultation technique, up to approximately 30 flux measurements per day for each source. The long BATSE baseline and the numerous rising and setting occultation flux measurements allow searches for periodic and quasi-periodic signals from hours to hundreds of days. We present initial results from our study of the hard X-ray variability in 24 of the brightest BATSE sources. Power density spectra are computed for each source. In addition, we present profiles of the hard X-ray orbital modulations in 8 X-ray binaries (Cen X-3, Cyg X-1, Cyg X-3, GX 301-2, Her X-1, OAO1657-415, Vela X-1 and 4U1700-37), several-hundred-day modulations in the amplitude and width of the main high state in the 35-day cycle in Her X-1, and variations in outburst durations and intensities in the recurrent X-ray transients., Comment: 4 pages (LaTeX) including 3 PostScript figures; to appear in Proceedings of the 2nd INTEGRAL Workshop "The Transparent Universe" (St. Malo, France), eds. C. Winkler et al., ESA SP-382, in press

We report the results of a CGRO 3-week observation of the binary system containing the 47 ms pulsar PSR B1259-63 orbiting around a Be star companion in a very eccentric orbit. The PSR B1259-63 binary is a unique system for the study of the interaction of a rapidly rotating pulsar with time-variable nebular surroundings. CGRO observed the PSR B1259-63 system in coincidence with its most recent periastron passage (January 3-23, 1994). Unpulsed and non-thermal hard X-ray emission was detected up to 200 keV, with a photon index $1.8 \pm 0.2$ and a flux of ~4 mCrab, corresponding to a luminosity of a few 10^{34} erg/s at the distance of 2 kpc. The hard X-ray flux and spectrum detected by CGRO agrees with the X-ray emission measured by simultaneous ASCA observations. EGRET upper limits are significant, and exclude strong inverse Compton cooling in the PSR B1259-63 system. We interpret the observed non-thermal emission as synchrotron radiation of shocked electron/positron pairs of the relativistic pulsar wind interacting with the mass outflow from the Be star. Our results clearly indicate, for the first time in a binary pulsar, that high energy emission can be shock-powered rather than caused by accretion. The lack of X-ray/gamma-ray pulsations constrains models of high-energy emission from rapidly rotating pulsars., 7 pages, to appear in Astronomy & Astrophys. Suppl

A comparison of ROSAT observations with simultaneous BATSE monitoring data shows a different intensity evolution in the soft and hard X-ray band of GRS 1915+105 since 1992. In addition, fits of simultaneous ROSAT/BATSE spectra require more than one spectral component. A short description of results of RXTE pointed observations of GRS 1915+105 since April 1996 is also presented., to appear in "Accretion Phenomena and Associated Outflows", IAU Coll. 163, Port Douglas, Australia, July 1996; 2 pages LATEX with paspconf style file, including 2 ps-figures

We have examined the power spectral behavior of Cygnus X-1 using approximately 1100 days of BATSE data. These data have been searched for correlations between different power spectral features, and for correlations between power spectral features and energy spectral parameters derived from BATSE occultation analysis., Comment: 3 pages, 3 Postscript figures, uses l-aa.sty. Presented at the 3rd Compton Symposium, Munich, June 12-14, 1995. To be published in Astronomy and Astrophysics Supplement

The X-ray/radio transient superluminal jet source GRO J1655-40 was recently suggested to contain a black hole from optical observations. Being a relatively close-by system (d \sim 3.2 kpc), it can likely provide us with rich information about the physics operating in both galactic and extragalactic jet sources. We present the first simultaneous broad band high energy observations of GRO J1655-40 during the 1995 July-August outburst by three instruments: ASCA, WATCH/GRANAT and BATSE/CGRO, in the energy band from 1 keV to 2 MeV. Our observations strengthen the interpretation that GRO J1655-40 contains a black hole. We detected a two-component energy spectrum, commonly seen from other galactic black hole binaries, but never detected from a neutron star system. Combining our results with the mass limits derived from optical radial velocity and orbital period measurements, we further constrain the mass of the central object to be between 3.3 and 5.8 M$_{\sun}$, above the well-established mass upper limit of 3.2 M$_{\sun}$ for a neutron star (the optical mass function for GRO J1655-40 is 3.16$\pm$0.2 M$_{\sun}$). This system is therefore the first galactic superluminal jet source for which there is strong evidence that the system contains a stellar mass black hole. The inclination angle of the binary system is constrained to be between 76 and 87 degrees, consistent with estimates obtained from optical light curves and radio jet kinematics., Comment: 27 pages, 4 PostScript figures, Accepted for ApJ publication

The BeppoSAX Narrow Field Instruments observed the galactic source GS1826-238 in October 1997, following a hard X-ray outburst with a peak flux of about 100 mCrab detected by BATSE. Two short X-ray bursts (about 150 s) were detected up to 60 keV, with larger amplitude and duration at lower energies(up to a factor 20 times the persistent emission). This confirms the proposed identification of the source as a weakly magnetized neutron star in a LMXRB system. For both persistent and burst states, the spectrum in the 0.4-100 keV energy range is well fitted by an absorbed blackbody, plus a flat power-law with an exponential cutoff at 50 keV., Comment: to appear in the 3rd INTEGRAL WORKSHOP Proceedings

Cyg X-3 is an unusual X-ray binary which shows remarkable correlative behavior between the hard X-ray, soft X-ray, and the radio. We present an analysis of these long term light curves in the context of spectral changes of the system. This analysis will also incorporate a set of pointed RXTE observations made during a period when Cyg X-3 made a transition from a quiescent radio state to a flaring state (including a major flare) and then returned to a quiescent radio state., Comment: 4 pages, 4 color figures, epsfig.sty included. To appear in the 3rd INTEGRAL Workshop Proceedings (The Extreme Universe)