Heung‐Sik Kim

Intensive studies of the interplay between spin-orbit coupling (SOC) and electronic correlations in transition-metal compounds have recently been undertaken. In particular, ${j}_{\mathrm{eff}}=1/2$ bands on a honeycomb lattice provide a pathway to realize Kitaev's exactly solvable spin model. However, since current wisdom requires strong atomic SOC to make ${j}_{\mathrm{eff}}=1/2$ bands, studies have been limited to iridium oxides. Contrary to this expectation, we demonstrate how Kitaev interact

$\ensuremath{\alpha}{\text{-RuCl}}_{3}$ 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 understanding the physics of this system. Here, using ab initio electronic structure calculations, we study a full three-dimensional (3D) structure of $\ensuremath{\alpha}{\text{-RuCl}}_{3}$, including the effects of spin-orbit coupling (

Transition metal phosphorous trichalcogenides, MPX_{3} (M and X being transition metal and chalcogen elements, respectively), have been the focus of substantial interest recently because they are unusual candidates undergoing Mott transition in the two-dimensional limit. Here we investigate material properties of the compounds with M=Mn and Ni employing ab initio density functional and dynamical mean-field calculations, especially their electronic behavior under external pressure in the paramagn

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 potential realizations of fault-tolerant quantum computations. Over the past years, much effort has been made on 4<i>d</i>- or 5<i>d</i>-heavy transition metal compounds because of their intrinsic strong spin-orbit coupling. But more recently, there have been

There have been increasing efforts in realizing topological metallic phases with nontrivial surface states. It was suggested that orthorhombic perovskite iridates are classified as a topological crystalline metal (TCM) with flat surface states protected by lattice symmetries. Here we perform first-principles electronic structure calculations for epitaxially stabilized orthorhombic perovskite iridates. Remarkably, two different types of topological surface states are found depending on surface di

We present an effective tight-binding Hamiltonian for Li${}_{2}$IrO${}_{3}$ based on maximally localized Wannier functions for states near the Fermi level as obtained from first-principles electronic structure calculations. The majority of the Wannier orbitals are positioned on the center site with dominant ${j}_{\mathrm{eff}}=1/2$ character, while relatively small ${j}_{\mathrm{eff}}=3/2$ tails lie on the three nearest-neighbor sites. Interestingly, the spin quantization axis of the ${j}_{\math

The recently discovered three-dimensional hyperhoneycomb iridate, $\beta$-Li$_2$IrO$_3$, has raised hopes for the realization of dominant Kitaev interaction between spin-orbit entangled local moments due to its near-ideal lattice structure. If true, this material may lie close to the sought-after quantum spin liquid phase in three dimensions. Utilizing ab-initio electronic structure calculations, we first show that the spin-orbit entangled basis, $j_{\rm eff}$=1/2, correctly captures the low ene

There have been tremendous experimental and theoretical efforts toward the discovery of a quantum spin-liquid phase in honeycomb-based-lattice materials with strong spin-orbit coupling. Here the bond-dependent Kitaev interaction between local moments provides strong magnetic frustration and, if it is the only interaction present in the system, it will lead to an exactly solvable quantum spin-liquid ground state. In all of these materials, however, the ground state is in a magnetically ordered ph

Abstract We combine synchrotron-based near-field infrared spectroscopy and first principles lattice dynamics calculations to explore the vibrational response of CrPS 4 in bulk, few-, and single-layer form. Analysis of the mode pattern reveals a C 2 polar + chiral space group, no symmetry crossover as a function of layer number, and a series of non-monotonic frequency shifts in which modes with significant intralayer character harden on approach to the ultra-thin limit whereas those containing in

In this study, we investigated theoretically the Mott-insulating phase of a deficient spinel chalcogenide ${\mathrm{GaV}}_{4}{\mathrm{S}}_{8}$, which is known to form a tetrahedral ${\mathrm{V}}_{4}{\mathrm{S}}_{4}$ cluster unit that results in molecular orbitals (MOs) with a narrow bandwidth in the noninteracting limit. We used a cluster extension of charge self-consistent embedded dynamical mean-field theory to study the impact of strong intracluster correlations on the spectral properties as

Abstract Magnetoelectrics with ultra-low symmetry and spin-orbit coupling are well known to display a number of remarkable properties including nonreciprocal directional dichroism. As a polar and chiral magnet, Ni 3 TeO 6 is predicted to host this effect in three fundamentally different configurations, although only two have been experimentally verified. Inspired by the opportunity to unravel the structure-property relations of such a unique light-matter interaction, we combined magneto-optical

van der Waals antiferromagnets with chemical formula M P X 3 ( M = V, Mn, Fe, Co, Ni, Cd; X = S, Se) are superb platforms for exploring the fundamental properties of complex chalcogenides, revealing their structure-property relations and unraveling the physics of confinement. Pressure is extremely effective as an external stimulus, able to tune properties and drive new states of matter. In this review, we summarize experimental and theoretical progress to date with special emphasis on the struct