相关论文: From Density Functional Theory to Spin Hamiltonian…
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…
We present an analytical study of the exchange interactions between pseudospin one-half $d^{5}$ ions in honeycomb lattices with edge-shared octahedra. Various exchange channels involving Hubbard U, charge-transfer excitations, and cyclic…
We derive the microscopic spin Hamiltonian for rhombohedral CrI$_3$ using extensive first-principles density functional theory (DFT) calculations which incorporate spin-orbit coupling and Hubbard U. Our calculations indicate a dominant…
We study the effective spin-orbital model for honeycomb-layered transition metal compounds, applying the second-order perturbation theory to the three-orbital Hubbard model with the anisotropic hoppings. This model is reduced to the Kitaev…
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,…
Intensive studies of the interplay between spin-orbit coupling (SOC) and electronic correlations in transition metal compounds have recently been undertaken. In particular, $j_{\rm eff}$ = 1/2 bands on a honeycomb lattice provide a pathway…
Despite the exciting implications of the Kitaev spin-Hamiltonian, finding and confirming the quantum spin liquid state has proven incredibly difficult. Recently the applicability of the model has been expanded through the development of a…
Layered honeycomb magnets are of interest as potential realizations of the Kitaev quantum spin liquid (KQSL), a quantum state with long-range spin entanglement and an exactly solvable Hamiltonian. Conventional magnetically ordered states…
The Kitaev spin model offers an exact quantum spin liquid in the ground state, which has stimulated exploration of its material realization over the last decade. Thus far, most of the candidates are found in $4d$- and $5d$-electron…
We employ density functional theory within a non-collinear framework to investigate the magnetic properties of the octanuclear molecular rings Cr$_8$ and V$_8$. Our aim is to generalize the evaluation of the effective magnetic interactions…
The realization of Kitaev's honeycomb magnetic model in real materials has become one of the most pursued topics in condensed matter physics and materials science. If found, it is expected to host exotic quantum phases of matter and offers…
This paper reviews the current progress on searching the Kitaev spin liquid state in 3d electron systems. Honeycomb cobaltates were recently proposed as promising candidates to realize the Kitaev spin liquid state, due to the more localized…
Honeycomb lattice Kitaev magnets exhibit exotic magnetic properties governed by the Kitaev interaction. This study delves into $\alpha$-RuCl$_3$, a prototypical example described by effective Hamiltonians encompassing bond-dependent Kitaev…
According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…
The quest for Kitaev quantum spin liquids has led to great interest in honeycomb quantum magnets with strong spin-orbit coupling. It has been recently proposed that even Mott insulators with $3d$ transition metal ions, having nominally weak…
The Kitaev model is a rare example of an analytically solvable and physically instantiable Hamiltonian yielding a topological quantum spin liquid ground state. Here we report signatures of Kitaev spin liquid physics in the honeycomb magnet…
Metastable states with surprising properties abound in Hilbert space. We study unfrustrated isotropic spin-\half Heisenberg models in honeycomb lattice and find emergence of \textit{metastable Kitaev spin liquids having a 2-spin nematic…
We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of…
$\alpha$-RuCl$_3$ has been proposed recently as an excellent playground for exploring Kitaev physics on a two-dimensional (2D) honeycomb lattice. However, structural clarification of the compound has not been completed, which is crucial in…
Co$^{2+}$ ions in an octahedral crystal field, stabilise a j$_{eff}$ = 1/2 ground state with an orbital degree of freedom and have been recently put forward for realising Kitaev interactions, a prediction we have tested by investigating…