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Density-functional theory within a Berry-phase formulation of the dynamical polarization is used to determine the second-order susceptibility $\chi^{(2)}$ of lithium niobate (LiNbO$_3$). Defect trapped polarons and bipolarons are found to strongly enhance the nonlinear susceptibility of the material, in particular if localized at Nb$_\mathrm{V}$-V$_{\mathrm{Li}}$ defect pairs. This is essentially a consequence of the polaronic excitation resulting in relaxation-induced gap states. The occupation of these levels leads to strongly enhanced $\chi^{(2)}$ coefficients and allows for the spatial and transient modification of the second-harmonic generation of macroscopic samples., Comment: 5 pages, 6 figures

Polarons in dielectric crystals play a crucial role for applications in integrated electronics and optoelectronics. In this work, we use density-functional theory and Green's function methods to explore the microscopic structure and spectroscopic signatures of electron polarons in lithium niobate (LiNbO3). Total-energy calculations and the comparison of calculated electron paramagnetic resonance data with available measurements reveal the formation of bound polarons at Nb_Li antisite defects with a quasi-Jahn-Teller distorted, tilted configuration. The defect-formation energies further indicate that (bi)polarons may form not only at Nb_Li antisites but also at structures where the antisite Nb atom moves into a neighboring empty oxygen octahedron. Based on these structure models, and on the calculated charge-transition levels and potential-energy barriers, we propose two mechanisms for the optical and thermal splitting of bipolarons, which provide a natural explanation for the reported two-path recombination of bipolarons. Optical-response calculations based on the Bethe-Salpeter equation, in combination with available experimental data and new measurements of the optical absorption spectrum, further corroborate the geometries proposed here for free and defect-bound (bi)polarons.

A new neptunium intermetallic compound, NpPt 2 In 7 , has been synthesized in polycrystalline form and characterized by several macroscopic techniques. A Rietveld analysis of its powder X-ray diffraction pattern shows that NpPt 2 In 7 crystallizes in a tetragonal lattice with I 4/ mmm symmetry and lattice parameters a = 4.58471 ( 3 ) A, c = 21.5065 ( 3 ) A. Magnetic susceptibility, electrical resistivity, Hall effect, and heat capacity measurements indicate a metallic character and the occurrence of antiferromagnetic order below a Neel temperature T N = 23 K. The transition is exceptionally robust and T N decreases by 0.2 K under a magnetic field of 9 T. A modified Curie-Weiss fit of the high-temperature magnetic susceptibility curve χ ( T ) gives an effective magnetic moment μ e f f = 2.54 μ B close to the value expected for trivalent Np. Low temperature heat capacity measurements give a reduced Sommerfeld linear coefficient close to 25 mJ mol −1 K −2 and a Debye Temperature Θ D = 181 K. First principles, correlated-band electronic structure calculations suggest that the neptunium magnetic moment in NpPt 2 In 7 is localized and that a quasi-two-dimensional antiferromagnetic structure could result from the competition of very weak interlayer interactions leading to very anisotropic properties.

The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron correlations and the spin-orbit coupling on the magnetic properties has been examined. The DFT+U method predicts both atoms to carry local magnetic moments (spin and orbital) contrary to a nonmagnetic $f^6$ ($J=0$) ground-state configuration of Sm in the gas phase. Application of DFT${}+{}$Hubbard-I (HIA) and DFT${}+{}$exact diagonalization (ED) methods cures this problem, and yields a nonmagnetic ground state with six $f$ electrons and $J=0$ for the Sm adatom. Our calculations show that Nd adatom remains magnetic, with four localized $f$ electrons and $J=4.0$. These conclusions could be verified by STM and XAS experiments., Comment: REVTeX 4-1, 8 pages, 4 figures

The niobium rich selenide compound Nb5Se4 was synthesized at ambient pressure by high-temperature solid-state reaction in a sealed Ta tube. Resistivity and heat capacity measurements reveal that this compound is superconducting, with a T_c = 1.85K. The electronic contribution to the specific heat {\gamma} and the Debye temperature are found to be 18.1 mJ/mol/K^2 and 298 K respectively. The calculated electron-phonon coupling constant {\lambda}_ep = 0.5 and the {\Delta}C_p/{\gamma}Tc = 1.42 ratio imply that Nb5Se4 is a weak coupling BCS superconductor. The upper critical field and coherence length are found to be 1.44 T and 15.1 nm, respectively.

The niobium rich selenide compound Nb5Se4 was synthesized at ambient pressure by high-temperature solid–state reaction in a sealed Ta tube. Resistivity and heat capacity measurements reveal that this compound is superconducting, with a Tc = 1.85K. The electronic contribution to the specific heat γ and the Debye temperature are found to be 18.1 mJmol−1K−2 and 298 K respectively. The calculated electron-phonon coupling constant λep = 0.5 and the ΔCp/γTc = 1.42 ratio imply that Nb5Se4 is a weak coupling BCS superconductor. The upper critical field and coherence length are found to be 1.44 T and 15.1 nm, respectively.

We present the results obtained by superconducting quantum interference device (SQUID) magnetometry, specific heat, and M\"ossbauer spectroscopy measurements carried out on ${\mathrm{Np}}_{2}{\mathrm{Ni}}_{17}$ polycrystalline samples. We show that long-range magnetic order, with a moment ${\ensuremath{\mu}}_{(2b)}\ensuremath{\sim}2.25$ ${\ensuremath{\mu}}_{B}$, occurs below ${\mathrm{T}}_{N}=17.5$ K on the Np $(2b)$ sites. A nontrivial situation is observed in that the other Np sites $(2d)$ do not take part to the order transition and carry only an induced moment of about 0.2 ${\ensuremath{\mu}}_{B}$ below ${\mathrm{T}}_{N}$. A combined analysis of the different experimental data sets allowed us to determine key parameters associated with the electronic structure of the system. The experimental results are discussed against first-principles electronic structure calculations based on the spin-polarized local spin density approximation plus Hubbard interaction.

Two new transuranium metal boron carbides, NpBC and PuBC, have been synthesized. Rietveld refinements of powder XRD patterns of {Np,Pu}BC confirmed in both cases isotypism with the structure type of UBC. Temperature dependent magnetic susceptibility data reveal antiferromagnetic ordering for PuBC below TN = 44 K, whereas ferromagnetic ordering was found for NpBC below TC = 61 K. Heat capacity measurements prove the bulk character of the observed magnetic transition for both compounds. The total energy electronic band structure calculations support formation of the ferromagnetic ground state for NpBC and the antiferromagnetic ground state for PuBC.

The correlated-band theory implemented as a combination of the local-density approximation with the dynamical mean-field theory is applied to PuO2. An insulating electronic structure, consistent with the experimental valence-band photoemission spectra, is obtained. The calculations yield a nonmagnetic ground state that is characterized by a noninteger filling of the plutonium 5f shell. The noninteger filling as well as the satellites appearing in the 4f core-level photoemission spectra originate in a sizable hybridization of the 5f shell with the 2p states of oxygen., contribution to proceedings of SCES 2014, 6 pages, 3 figures

We report the basic physical properties of monoclinic Y8Co5 determined by means of magnetic susceptibility, electrical resistivity, and specific heat measurements. The crystal structure of Y8Co5 is monoclinic (P2(1)/c) with lattice parameters a = 7.0582(6) Å, b = 7.2894(6) Å, c = 24.2234(19) Å, and β = 102.112(6)° as refined by using synchrotron powder x-ray diffraction data. The compound shows temperature independent paramagnetism with χ0 = 2.1 × 10(-3) emu mol(-1) and Sommerfeld parameter γ = 63 mJ mol(-1) K(-2). The calculated Wilson ratio for Y8Co5, R(W) = 1.4, is close to that expected for a free electron gas R(W) = 1. Low temperature resistivity under high pressure does not reveal superconductivity in this compound down to 1.2 K, up to hydrostatic pressures of 5.56 GPa. Band structure calculations (full-potential linearized augmented plane wave, FP-LAPW) derive the Stoner exchange interaction parameter S = 0.24, excluding magnetic behavior for Y8Co5.