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This investigation covers the effects of variable exchange interactions on the spin dynamics of the zig-zag honeycomb lattice. Using a Holstein-Primakoff expansion of the Heisenberg Hamiltonian with easy-axis anisotropy, we characterize the effects of multiple nearest-neighbor and next-nearest-neighbor interactions with asymmetry within the context of a frustrated and non-frustrated zig-zag magnetic configuration. Furthermore, we compare to the known inelastic neutron scattering data for the proximate quantum spin liquid $\alpha$-RuCl$_3$, and we provide insight into the evolution of the spin dynamics, showing that the Heisenberg interaction dominates the majority of the spin excitation behavior. By analyzing the frustrated system with multiple interactions, direction-dependent Dirac nodes present themselves, and we can demonstrate that a standard Heisenberg model can accurately describe the observed magnon spectra., Comment: 11 pages, 7 figures

The electronic and magnetic structure of CrPS$_{4}$, a 2D magnetic semiconductor is examined by employing the SCAN meta-GGA density functional. We find the resulting magnetic moment and band gap are in excellent agreement with experiment. From the bulk magnetic configurations, we confirm the experimentally observed A-type antiferromagnetic (A-AFM) ordered ground state with a magnetic moment of 2.78 $\mu_B$ per chromium atom and band gap of 1.34 eV. To gain insight into the evolution of the ground state with layers, the total energy of each magnetic configuration is calculated for a variety of thicknesses. Monolayer CrPS$_{4}$ is predicted to be a ferromagnetic insulator with a band gap of 1.37 eV, and A-AFM for bilayer and trilayer, with band gaps of 1.35 eV and 1.30 eV, respectively. The electronic structure is reported for the single, two, three layer and bulk CrPS$_{4}$. Finally, we explore the optical properties of the 2D structure and report the dielectric tensor components and Kerr parameters for the monolayer., Comment: 9 pages, 8 figures

We investigate the effects of two electronic bands at the negative electronic compressibility (NEC) in a two-dimensional electron gas (2DEG). We use a simple homogeneous model with Coulombic interactions and first-order multi-band coupling to examine the role of effective mass and relative permittivity in relation to the critical carrier density, where compressibility turns negative. We demonstrate that the population of a second band, along with the presence of inter-band coupling, can dramatically change the cross-over carrier density. Given the difficulty in determining and confirming multi-band electronic systems, this model provides a potential method for identifying multi-band electronic systems using precise bulk electronic properties measurements. To help illustrate this method, we apply our results to the observed NEC in the 2D electron gas at the interface of LaAlO$_3$/SrTiO$_3$ (LAO/STO) and determine that, for the known parameters of LAO/STO, the system is likely a realization of a two-band 2D electron gas. Furthermore, we provide general limits on the inter-band coupling with respect to the electronic band population., Comment: 12 Pages, 8 Figures

This study examines the effect of distorted triangular magnetic interactions in the Kagome lattice. Using a Holstein-Primakoff expansion, we determine the analytical solutions for classical energies and the spin-wave modes for various magnetic configurations. By understanding the magnetic phase diagram, we characterize the changes in the spin waves and examine the spin distortions of the ferromagnetic (FM), Antiferrimagnetic (AfM), and 120$^{\circ}$ phases that are produced by variable exchange interactions and lead to various non-collinear phases, which provides a deeper understanding of the magnetic fingerprints of these configurations for experimental characterization and identification., Comment: 17 Pages, 13 Figures, Submitted for Publication

This study examines the potential of superconductivity in transition metal (TM) intercalated bilayer graphene through a systematic study of the electronic and magnetic properties. We determine the electronic structure for all first row TM elements in the stable honeycomb configuration between two layers of graphene using density functional theory (DFT). Through an analysis of the electron density, we assess the induction of the magnetic moment in each case, where a comparison of the ferromagnetic and antiferromagnetic configurations allow us to ascertain an estimated exchange coupling between the transition-metal elements. By analyzing the electronic properties, we find that the carbon $p$-bands are degenerate with the TM $d$-bands and form an electron pocket below the Fermi energy at the $\Gamma-$point. These hybridized bands are analogous to the carbon $p$-band effect that produces superconductivity in intercalated graphite with alkali and alkaline-earth metals. Furthermore, since the bands are hybridized with the TM $d$-bands, their magnetic properties may provide bosonic modes from their spin-coupling to preserve the unique linear dispersion present in monolayer graphene. This study provides a designing route by using TMs for tuning magneto-electric Dirac materials and will encourage future experimental studies to further the fundamental knowledge of unconventional superconductivity.

In this study, we examine the thermodynamics and spin dynamics of spin-1/2 and spin-3/2 heptamers. Through an exact diagonalization of the isotropic Heisenberg Hamiltonian, we find the closed-form, analytical representations for thermodynamic properties, spin excitations, and neutron scattering structure factors. Furthermore, we investigate the {cluster-like excitations of quantum spin heptamer} in the three-dimensional pyrochlore lattice material MgCr$_2$O$_4$. Using a spin mapping of the spin-1/2 heptamer excitations, the calculated structure factors of the spin-3/2 heptamer are be determined, which provides clarification for the spin excitations in MgCr$_2$O$_4$. Overall, this study demonstrates the ability to use the spin mapping of structure factors for small spin systems to analyze more complex structures., Comment: 12 pages, 7 figures

In this study, we investigate the isolated magnetic interactions between two identical Fe atoms divacantly-substituted into graphene. Using density functional theory, we simulated the electronic and magnetic properties for a supercell of graphene with spatial variation of the Fe atoms along either the armchair or zig-zag directions. Overall, we find that the exchange interaction between the two Fe atoms fluctuates from ferromagnetic to antiferromagnetic as a function of the spatial distance in the armchair direction. Given the induced magnetic moment and increased density of states at the Fermi level by the surrounding carbon atoms, we conclude that an RKKY-like interaction may characterize the exchange interactions between the Fe atoms. Furthermore, we examined the same interactions for Fe atoms along the zig-zag direction in graphene and found no evidence for an RKKY interaction as this system shows standard superexchange between the transition-metal impurities. Therefore, we determine that Fe-substituted graphene produces a directional-dependent spin interaction, which may provide stability to spintronic and multifunctional devices and applications for graphene., Comment: 6 pages, 5 figures, Submitted for publication

In spinels ACr2O4 (A=Mg, Zn) realisation of the classical pyrochlore Heisenberg antiferromagnet model is complicated by a strong spin-lattice coupling: the extensive degeneracy of the ground state is lifted by a magneto-structural transition at TN=12.5 K. We study the resulting low-temperature low-symmetry crystal structure by synchrotron x-ray diffraction. The consistent features of x-ray low-temperature patterns are explained by the tetragonal model of Ehrenberg et. al (Pow. Diff. 17, 230( 2002)), while other features depend on sample or cooling protocol. Complex partially ordered magnetic state is studied by neutron diffraction and spherical neutron polarimetry. Multiple magnetic domains of configuration arms of the propagation vectors k1=(1/2 1/2 0), k2=(1 0 1/2) appear. The ordered moment reaches 1.94(3) muB/Cr3+ for k1 and 2.08(3) muB/Cr3+ for k2, if equal amount of the k1 and k2 phases is assumed. The magnetic arrangements have the dominant components along the [110] and [1-10] diagonals and a smaller c-component. By inelastic neutron scattering we investigate the spin excitations, which comprise a mixture of dispersive spin waves propagating from the magnetic Bragg peaks and resonance modes centered at equal energy steps of 4.5 meV. We interpret these as acoustic and optical spin wave branches, but show that the neutron scattering cross sections of transitions within a unit of two corner-sharing tetrahedra match the observed intensity distribution of the resonances. The distinctive fingerprint of cluster-like excitations in the optical spin wave branches suggests that propagating excitations are localized by the complex crystal structure and magnetic orders.

We examine the presence and evolution of magnetic Dirac nodes in the Heisenberg honeycomb lattice. Using linear spin theory, we evaluate the collinear phase diagram as well as the change in the spin dynamics with various exchange interactions. We show that the ferromagnetic structure produces bosonic Dirac and Weyl points due to the competition between superexchange interactions. Furthermore, it is shown that the criteria for magnetic Dirac nodes are coupled to the magnetic structure and not the overall crystal symmetry, where the breaking of inversion symmetry greatly affects the antiferromagnetic configurations. The tunability of the nodal points through variation of the exchange parameters leads to the possibility of controlling Dirac symmetries through an external manipulation of the orbital interactions., Comment: 9 pages, 7 figures, Submitted for publication

This study examines the increasing complexity in the magnetic properties of small $n$ = 3, 4, 5, 6 spin-1/2 quantum rings. Using an exact diagonalization of the isotropic Heisenberg Hamiltonian with nearest and next-nearest neighbor interactions, the energy eigenstates, magnetic specific heat capacity, magnetic susceptibility, and inelastic neutron scattering structure factors are determined for variable next-nearest neighbor interactions. Here, it is shown that the presence of a complex spin-mixing, multiple ground states, and non-zero ground states greatly complicate the spin Hamiltonian. Overall, the energy eigenstates and structure factor intensities are presented in closed form, while the thermodynamic properties detail the effect of a crossing interaction in the rings. The goal of this work is to provide insight into the evolution of the magnetic properties and spin excitations within these systems., Comment: 10 pages, 6 figures, 3 tables, Submitted for publication

Through the use of Heisenberg spin-spin interactions, we provide analytical representations for inelastic neutron scattering eigenstates and excitation cross-sections of the general $S_1$-$S_2$ spin dimeric systems. Using an exact diagonalization approach to the spin Hamiltonian, we analyze various spin coefficients to provide general representations for the neutron scattering cross-sections of two interacting spins. We also detail a generalized method for the determination of $S_z$ polarized excitations, which provide an approximation for the excitations within an applied $z$-axis magnetic field. These calculations provide a general understanding of the interactions between two individual or compound spin systems, which can help provide insight into condensed matter systems like molecular magnets, quantum dots, and spintronic systems, as well as particle physics investigations into quark matter and meson interactions., Comment: 9 pages (including Supplemental Material), 3 figures, Submitted for Publication)

Transition metal oxides (TMOs) exhibit many emergent phenomena ranging from high-temperature superconductivity and giant magnetoresistance to magnetism and ferroelectricity. In addition, when TMOs are interfaced with each other, new functionalities can arise, which are absent in individual components. Here, we report results from first-principles calculations on the magnetism at the BiFeO3/YBa2Cu3O7 interfaces. By comparing the total energy for various magnetic spin configurations inside BiFeO3, we are able to show that a metallic ferromagnetism is induced near the interface. We further develop an interface exchange-coupling model and place the extracted exchange coupling interaction strengths, from the first-principles calculations, into a resultant generic phase diagram. Our conclusion of interfacial ferromagnetism is confirmed by the presence of a hysteresis loop in field-dependent magnetization data. The emergence of interfacial ferromagnetism should have implications to electronic and transport properties., Comment: 13 pages, 4 figures

Using polarized neutron reflectometry (PNR), we observe an induced magnetization of 75$\pm$ 25 kA/m at 10 K in a La$_{0.7}$Sr$_{0.3}$MnO$_3$ (LSMO)/BiFeO$_3$ superlattice extending from the interface through several atomic layers of the BiFeO$_3$ (BFO). The induced magnetization in BFO is explained by density functional theory, where the size of bandgap of BFO plays an important role. Considering a classical exchange field between the LSMO and BFO layers, we further show that magnetization is expected to extend throughout the BFO, which provides a theoretical explanation for the results of the neutron scattering experiment., Comment: 5 pages, 4 figures, with Supplemental Materials. To appear in Physical Review Letters

We report $^{29}$Si NMR measurements in single crystals and aligned powders of URu$_2$Si$_2$ in the hidden order and paramagnetic phases. The spin-lattice-relaxation data reveal evidence of pseudospin fluctuations of U moments in the paramagnetic phase. We find evidence for partial suppression of the density of states below 30 K, and analyze the data in terms of a two component spin-fermion model. We propose that this behavior is a realization of a pseudogap between the hidden order transition $T_{HO}$ and 30 K. This behavior is then compared to other materials that demonstrate precursor fluctuations in a pseudogap regime above a ground state with long-range order., Comment: 5 pages, 3 figures

We investigate the possibility of multi-band superconductivity in SrTiO$_{3}$ films and interfaces using a two-dimensional two-band model. In the undoped compound, one of the bands is occupied whereas the other is empty. As the chemical potential shifts due to doping by negative charge carriers or application of an electric field, the second band becomes occupied, giving rise to a strong enhancement of the transition temperature and a sharp feature in the gap functions, which is manifested in the local density of states spectrum. By comparing our results with tunneling experiments in Nb-doped SrTiO$_{3}$, we find that intra-band pairing dominates over inter-band pairing, unlike other known multi-band superconductors. Given the similarities with the value of the transition temperature and with the band structure of LaAlO$_{3}$/SrTiO$_{3}$ heterostructures, we speculate that the superconductivity observed in SrTiO$_{3}$ interfaces may be similar in nature to that of bulk SrTiO$_{3}$, involving multiple bands with distinct electronic occupations., Comment: revised expanded version

In this paper detailed neutron scattering measurements of the magnetic excitation spectrum of CuCrO$_2$ in the ordered state below $T_{\rm{N1}}=24.2$ K are presented. The spectra are analyzed using a model Hamiltonian which includes intralayer-exchange up to the next-next-nearest neighbor and interlayer-exchange. We obtain a definite parameter set and show that exchange interaction terms beyond the next-nearest neighbor are important to describe the inelastic excitation spectrum. The magnetic ground state structure generated with our parameter set is in agreement with the structure proposed for CuCrO$_2$ from the results of single crystal diffraction experiments previously published. We argue that the role of the interlayer exchange is crucial to understand the incommensurability of the magnetic structure as well as the spin-charge coupling mechanism.

Through an analysis and modeling of data from various experimental techniques, we present clear evidence for the presence of a hidden order pseudogap in \U in the temperature range between 25 K and 17.5 K. Considering fluctuations of the hidden order energy gap at the transition as the origin of the pseudogap, we evaluate the effects that gap fluctuations would produce on observables like tunneling conductance, neutron scattering and nuclear resonance, and relate them to the experimental findings. We show that the transition into hidden order phase is likely second order and is preceded by the onset of non-coherent hidden order fluctuations., Comment: 4 pages, 4 figures, Submitted for review

We examine the modified electronic states at the interface between superconducting and ferro(para)-electric heterostructures. We find that electric polarization $P$ and superconducting $\psi$ order parameters can be significantly modified due to coupling through linear terms brought about by explicit symmetry breaking at the interface. Using an effective action and a Ginzburg-Landau formalism, we show that an interaction term linear in the electric polarization will modify the superconducting order parameter $\psi$ at the interface. This also produces modulation of a ferroelectric polarization. It is shown that a paraelectric-superconductor interaction will produce an interface-induced ferroelectric polarization., Comment: 4 pages, 3 figures, Submitted to Phys. Rev. B

We report inelastic neutron scattering measurements that provide a distinct dynamical "fingerprint" for the multiferroic ground state of 3.5% Ga-doped CuFeO_2. The complex ground state is stabilized by the displacement of the oxygen atoms, which are also responsible for the multiferroic coupling predicted by Arima. By comparing the observed and calculated spectrum of spin excitations, we conclude that the magnetic ground state is a distorted screw-type spin configuration that requires a mechanism for magnetoelectric coupling different from the generally accepted spin-current model., Comment: 4 pages, 4 figures, Submitted to Physical Review Letters

This work examines the critical anisotropy required for the local stability of the collinear ground states of a geometrically-frustrated triangular-lattice antiferromagnet (TLA). Using a Holstein-Primakoff expansion, we calculate the spin-wave frequencies for the 1, 2, 3, 4, and 8-sublattice (SL) ground states of a TLA with up to third neighbor interactions. Local stability requires that all spin-wave frequencies are real and positive. The 2, 4, and 8-SL phases break up into several regions where the critical anisotropy is a different function of the exchange parameters. We find that the critical anisotropy is a continuous function everywhere except across the 2-SL/3-SL and 3-SL/4-SL phase boundaries, where the 3-SL phase has the higher critical anisotropy., Comment: 7 pages, 5 figures, Submitted to Physical Review B

This paper examines the relation between the spin-wave instabilities of collinear magnetic phases and the resulting non-collinear phases for a geometrically-frustrated triangular-lattice antiferromagnet in the high spin limit. Using a combination of phenomenological and Monte-Carlo techniques, we demonstrate that the instability wave-vector with the strongest intensity in the collinear phase determines the wave-vector of a cycloid or the dominant elastic peak of a more complex non-collinear phase. Our results are related to the observed multi-ferroic phase of Al-doped CuFeO$_2$., Comment: 4 Pages, 4 Figures, Submitted to Phys. Rev. Lett

This work develops a new generalized technique for determining the static and dynamic properties of any non-collinear magnetic system. By rotating the spin operators into the local spin reference frame, we evaluate the zeroth, first, and second order terms in a Holstein-Primakoff expansion, and through a Green's functions approach, we determine the structure factor intensities for the spin-wave frequencies. To demonstrate this technique, we examine the spin-wave dynamics of the generalized Villain model with a varying interchain interaction. The new interchain coupling expands the overall phase diagram with the realization of two non-equivalent canted spin configurations. The rotational Holstein-Primakoff expansion provides both analytical and numerical results for the spin dynamics and intensities of these phases., Comment: 13 Pages, 8 Figures, Submitted to J. Phys.: Condens. Matter

We report inelastic and elastic neutron scattering, magnetic susceptibility, and heat capacity measurements of polycrystalline sodium ruthenate (Na$_3$RuO$_4$). Previous work suggests this material consists of isolated tetramers of $S=3/2$ Ru$^{5+}$ ions in a so-called "lozenge" configuration. Using a Heisenberg antiferromagnet Hamiltonian, we analytically determine the energy eigenstates for general spin $S$. From this model, the neutron scattering cross-sections for excitations associated with spin-3/2 spin-tetramer configurations is determined. Comparison of magnetic susceptibility and inelastic neutron scattering results shows that the proposed "lozenge" model is not distinctly supported, but provides evidence that the system may be better described as a pair of non-interacting inequivalent dimers, \textit{i.e} double dimers. However, the existence of long-range magnetic order below $T_c \approx 28$ K immediately questions such a description. Although no evidence of the lozenge model is observed, future studies on single crystals may further clarify the appropriate magnetic Hamiltonian., Comment: 11 Pages, 10 Figures, Submitted to Phys. Rev. B

The correct stacking of hexagonal layers is used to obtain accurate estimates for the exchange and anisotropy parameters of the geometrically-frustrated antiferromagnet CuFeO$_2$. Those parameters are highly constrained by the stability of a collinear metamagnetic phase between fields of 13.5 and 20 T. Constrained fits of the spin-wave frequencies of the collinear $\uudd $ phase below 7 T are used to identify the magnetic unit cell of the metamagnetic $\uuudd $ phase, which contains two hexagonal layers and 10 Fe$^{3+}$ spins., Comment: 3 Figures

We measured the magneto-optical response of (La$_{0.4}$Pr$_{0.6}$)$_{1.2}$Sr$_{1.8}$Mn$_2$O$_7$ in order to investigate the microscopic aspects of the magnetic field driven spin-glass insulator to ferromagnetic metal transition. Application of a magnetic field recovers the ferromagnetic state with an overall redshift of the electronic structure, growth of the bound carrier localization associated with ferromagnetic domains, development of a pseudogap, and softening of the Mn-O stretching and bending modes that indicate a structural change. We discuss field- and temperature-induced trends within the framework of the Tomioka-Tokura global electronic phase diagram picture and suggest that controlled disorder near a phase boundary can be used to tune the magnetodielectric response. Remnants of the spin-glass insulator to ferromagnetic metallic transition can also drive 300 K color changes in (La$_{0.4}$Pr$_{0.6}$)$_{1.2}$Sr$_{1.8}$Mn$_2$O$_7$., Comment: 9 pages, 8 figures

In this paper we report results for magnetic observables of finite spin clusters composed of S=1/2 ions. We consider clusters of two, three and four spins in distinct spatial arrangements, with isotropic Heisenberg interactions of various strengths between ion pairs. In addition to the complete set of energy eigenvalues and eigenvectors, specific heat and magnetic susceptibility, we also quote results for the single crystal and powder average inelastic neutron scattering structure factors. Examples of the application of these results to experimental systems are also discussed., Comment: 24 pages (latex), 20 figures