Related papers: Unrestricted Hartree-Fock Analysis of Sr$_{3-x}$Ca…
Striped superconductivity with lattice distortions is investigated based on the three-band Hubbard model for high-Tc cuprates. A stable inhomogeneous striped state is determined in the low-temperature tetragonal (LTT) phase with lattice…
In 1962, Overhauser showed that within Hartree-Fock (HF) the electron gas is unstable to a spin density wave (SDW) instability. Determining the true HF ground state has remained a challenge. Using numerical calculations for finite systems…
The Hartree-Fock ground-state phase diagram of the one-dimensional Hubbard model is calculated in the $\mu-U$ plane, restricted to phases with no charge density modulation, extending the results presented in cond-mat/9511116. This allows…
The crystalline structure of ground-state orthorhombic SrRuO$_3$ is reproduced by applying hybrid density functional theory scheme to the functionals based on the revised generalized-gradient approximations for solid-state calculations. The…
The strategy of breaking antiferromagnetic (AFM) ground state in alpha-Fe2O3 by doping non-magnetic Sc3+ ions at the Fe3+ sites has been used in Fe2-xScxO3 system (x = 0.2-1.0). The material has been stabilized in single-phase (rhombohedral…
The layered honeycomb magnet alpha-RuCl3 has been proposed as a candidate to realize a Kitaev spin model with strongly frustrated, bond-dependent, anisotropic interactions between spin-orbit entangled jeff=1/2 Ru4+ magnetic moments. Here we…
The non-collinear spin-spiral density wave of the uniform electron gas is studied in the framework of Reduced-Density-Matrix-Functional Theory. For the Hartree-Fock approximation, which can be obtained as a limiting case of…
In the search for experimental realizations of bond-anisotropic Kitaev interactions and resulting spin-liquid phases, the layered magnet $\alpha$-RuCl$_3$ is a prime candidate. Its modelling typically involves Heisenberg, Kitaev, and…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
The Hartree-Fock ground state phase diagram of the one-dimensional Hubbard model is calculated, constrained to uniform phases, which have no charge density modulation. The allowed solutions are saturated ferromagnetism (FM), a spiral spin…
The phase diagram of Sr3Ru2O7 contains a metamagnetic transition that bifurcates to enclose an anomalous phase with intriguing properties - a large resistivity with anisotropy that breaks the crystal-lattice symmetry. We propose that this…
Spin-orbit entangled pseudospins hold promise for a wide array of exotic magnetism ranging from a Heisenberg antiferromagnet to a Kitaev spin liquid depending on the lattice and bonding geometry, but many of the host materials suffer from…
Mott insulators with strong spin-orbit coupling have been proposed to host unconventional magnetic states, including the Kitaev quantum spin liquid. The 4$d$ system $\alpha$-RuCl$_3$ has recently come into view as a candidate Kitaev system,…
Using quantum chemistry calculations we shed fresh light on the electronic structure and magnetic properties of RuCl3, a proposed realization of the honeycomb Kitaev spin model. It is found that the nearest-neighbor Kitaev exchange K is…
Ca$_{3}$Ru$_{2}$O$_{7}$ is a fascinating material that displays physical properties governed by spin-orbit interactions and structural distortions, showing a wide range of remarkable electronic phenomena. Here, we present a…
The doped topological insulator Cu$_x$Bi$_2$Se$_3$ has attracted considerable attention as a new platform for studying novel properties of spin-triplet and topological superconductivity. In this work, we performed synchrotron x-ray…
In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and…
Spin waves in the type-III ordered antiferromagnetic state of the frustrated $t$-$t'$ Hubbard model on the fcc lattice are calculated to investigate finite-$U$-induced competing interaction and frustration effects on magnetic excitations…
We have carried out $^{63,65}$Cu NMR spectra measurements in magnetic field up to about 45~T on single crystal of a multiferroic triangular antiferromagnet CuCrO$_2$. The measurements were performed for magnetic fields aligned along the…
The Mott insulator $\alpha$-RuCl$_3$ has generated great interest in the community due to its possible field-induced Kitaev quantum spin liquid state. Despite enormous effort spent trying to obtain the form of the low energy Hamiltonian,…