Related papers: Spin state of negative charge-transfer material Sr…
Density functional theory (DFT) calculations are used to study the magnetic and ferroelectric properties of Sr$_{1-x}$Ba$_{x}$MnO$_3$, with focus on $x=0.5$, under isotropic volume expansion/compression and biaxial strain. Our results…
In the scientific description of unconventional transport properties of oxides (spin-dependent transport, superconductivity etc.), the spin-state degree of freedom plays a fundamental role. Because of this, temperature- or magnetic…
We study energetics and the nature of both homogeneous and mixed spin (MS) states in LaCoO$_3$ incorporating structural changes of the crystal volume expansion and the Co-O bond disproportionation (BD) during the spin-state transition using…
We present a detailed mean-field study to address the fundamental discrepancy in the ground state magnetization of $\mathrm{Sr_{2}CoO_{4}}$ (SCO). In contrast to the ferromagnetic metallic ground state obtained from density functional…
We present combined spin model and first principles electronic structure calculations to study the weak ferromagnetism in bulk Mn$_3$Z (Z=Sn, Ge, Ga) compounds. The spin model parameters were determined from a spin-cluster expansion…
We have studied the electronic structure of BaCoO$_3$ using soft x-ray absorption spectroscopy at the Co-$L_{2,3}$ and O-$K$ edges, magnetic circular dichroism at the Co-$L_{2,3}$ edges, as well as valence band hard x-ray photoelectron…
A single-site dynamical mean field study of a three band model with the rotationally invariant interactions appropriate to the t_2g levels of a transition metal oxide reveals a quantum phase transition between a paramagnetic metallic phase…
We present a thorough $^{77}$Se NMR study of a single crystal of the magnetoelectric compound Cu$_2$OSeO$_3$. The temperature dependence of the local electronic moments extracted from the NMR data is fully consistent with a magnetic phase…
The electronic, magnetic and optical properties of the double perovskite Sr$_2$CoIrO$_6$ (SCIO) under biaxial strain are explored in the framework of density functional theory (DFT) including a Hubbard $U$ term and spin-orbit coupling (SOC)…
We report a study of the local magnetism in thin films of SrRuO3 grown on (111) and (001) oriented SrTiO3 substrates using x-ray magnetic circular dichroism spectroscopy (XMCD) at the Ru-L2,3 edges. The application of the sum rules to the…
We theoretically investigate the ground state magnetic properties of the brownmillerite phase of SrCoO2.5. Strong correlations within Co d electrons are treated within the local spin density approximations of Density Functional theory (DFT)…
The spin order in cubic perovskite SrFeO3 and BaFeO3 under high pressure is studied by density functional theory (DFT) calculation with local spin density approximation plus Hubbard U (LSDA+U). At ambient pressure, A-type and G-type helical…
First-principles calculations to study the electronic and magnetic properties of bulk, oxygen-deficient SrTiO$_3$ (STO) under different doping conditions and densities have been conducted. The appearance of magnetism in oxygen-deficient STO…
We have investigated electronic structures of antiferromagnetic YBaCo_2O_5 using the local spin-density approximation (LSDA) + U method. The charge and orbital ordered insulating ground state is correctly obtained with the strong on-site…
We theoretically study origins of the ferroelectricity in the multiferroic phases of the rare-earth (R) Mn perovskites, RMnO3, by constructing a realistic spin model including the spin-phonon coupling, which reproduces the entire…
We study the magnetic phases of two coupled two-dimensional electron gases in order to determine under what circumstances these phases may occur in real semiconductor quantum wells and what the experimental properties of the broken-symmetry…
Non-adiabatic contribution of environmental degrees of freedom yields effective inertia of spin in effective spin dynamics. In this paper, we study several aspects of the inertia of spin in metallic ferromagnets. (i) a concrete expression…
Charge dipole moment and spin moment rarely coexist in single-phase bulk materials except in some multiferroics. Despite the progress in the past decade, for most multiferroics their magnetoelectric performance remains poor due to the…
We have employed one of the well-known many-body techniques, density functional theory plus dynamical mean-field theory (DFT + DMFT), to investigate the electronic structure of ferromagnetic monolayer CrI3 as a function of temperature and…
Antiferromagnets with vanishing net magnetization are naturally expected to host higher-order magnetic multipole moments. Understanding and utilizing the multipole degrees of freedom are imperative for novel conceptual designs and…