Related papers: Spin-orbit and anisotropic strain effects on the e…
We investigate the electronic structure of the epitaxial VO$_2$ films in the rutile phase using the density functional theory combined with the slave spin method (DFT+SS). In DFT-SS, the multiorbital Hubbard interactions are added to a…
We analyze the spin anisotropy of the magnetic susceptibility of Sr$_2$RuO$4$ in presence of spin-orbit coupling and anisotropic strain using quasi-two-dimensional tight-binding parametrization fitted to the ARPES results. Similar to the…
We report a study of the anisotropic exchange interactions in bulk CrO_2 calculated from first principles within density functional theory. We determine the exchange coupling energies, using both the experimental lattice parameters and…
RuO$_2$ has been regarded as a prototypical candidate for metallic altermagnet, offering a potential platform for high-speed and high-efficiency spintronics. However, the magnetic ground state of RuO$_2$ remains a topic of active debate due…
KTaO$_3$ (KTO) is an incipient ferroelectric, characterized by a softening of the lowest transverse optical (TO) mode with decreasing temperature. Cooper pairing in the recently discovered KTO-based heterostructures has been proposed to be…
We analyze the spatial correlations in the spin density of an electron gas in the vicinity of a Kondo impurity. Our analysis extends to the spin-anisotropic regime, which was not investigated in the literature. We use an original and…
We present improvements of a recently introduced numerical method [Arrigoni etal, Phys. Rev. Lett. 110, 086403 (2013)] to compute steady state properties of strongly correlated electronic systems out of equilibrium. The method can be…
A systematic study is performed by the {\it ab-initio} density functional theory of the anisotropy of the orbital moments $<l_z>$ and the magnetic dipole term $<T_z>$ in bulk ${\rm CrO_2}$. Two different band-structure techniques are used…
We investigate the effect of spatial exchange anisotropy on the spin-$1/2$ kagome antiferromagnet using Schwinger-boson mean-field theory. The anisotropy is introduced by strengthening the Heisenberg exchange along one set of…
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 investigate the connection between the local electron correlation and the momentum dependence of the spin susceptibility and the superconducting gap functions in Sr$_2$RuO$_4$, using density-functional theory combined with dynamical…
We explore the interplay of electron-electron correlations and spin-orbit coupling in the model Fermi liquid Sr2RuO4 using laser-based angle-resolved photoemission spectroscopy. Our precise measurement of the Fermi surface confirms the…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
Magnetic anisotropy phenomena in bimetallic antiferromagnets Mn$_2$Au and MnIr are studied by first-principles density functional theory calculations. We find strong and lattice-parameter dependent magnetic anisotropies of the ground state…
We introduce a theoretical framework for computaions of anisotropic multipolar exchange interactions found in many spin--orbit coupled magnetic systems and propose a method to extract these coupling constants using a density functional…
Using a three-band Hubbard Hamiltonian we calculate within the random-phase-approximation the spin susceptibility, $\chi({\bf q},\omega)$, and NMR spin-lattice relaxation rate, 1/T$_1$, in the normal state of the triplet superconductor…
We present a microscopic model for the anisotropic exchange interactions in Sr$_{2}$IrO$_{4}$. A direct construction of Wannier functions from first-principles calculations proves the $j_{\mathrm{eff}}$=1/2 character of the spin-orbit…
First principles density functional theory (DFT) is used to investigate the electronic structure of \beta-MnO2. From collinear spin polarized calculations we find that DFT+U_Eff predicts a gapless ferromagnet in contrast with experiment…
Uniaxial strain experiments have become a powerful tool to unveil the character of unconventional phases of electronic matter. Here we propose a combination of the superconducting fitness analysis and density functional theory (DFT)…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…