相关论文: Orbital-selective Peierls phase in the metallic di…

The layered metal phosphorous trisulfide FePS$_3$ is reported to be a Mott insulator at ambient conditions and to undergo structural and insulator-metal phase transitions under pressure. However, the character of the resulting metallic…

We study the topological properties of Peierls transitions in a monovalent M\"{o}bius ladder. Along the transverse and longitudinal directions of the ladder, there exist plenty Peierls phases corresponding to various dimerization patterns.…

We present a detailed account of the physics of Vanadium sesquioxide (${\rm V_2O_3}$), a benchmark system for studying correlation induced metal-insulator transition(s). Based on a detailed perusal of a wide range of experimental data, we…

We explore the magnetic properties of isolated a-b planes of trinuclear organometallic crystals, Mo3S7(dmit)3, in which an interplay of strong electronic correlations and spin molecular-orbital coupling (SMOC) occurs. The magnetic…

Spin- or orbital-selective behaviours in correlated electron materials offer rich promise for spintronics or orbitronics phenomena and applications deriving from them. Strong local electronic Coulomb correlations might lead to an…

We present first-principles studies on the orbital states of the layered perovskites Ca$_{2-x}$Sr$_x$RuO$_4$. The crossover from antiferromagnetic (AF) Mott insulator for $x < 0.2$ to nearly ferromagnetic (FM) metal at $x=0.5$ is…

In the present study we employed density functional theory calculations to investigate the mechanical behavior, bonding nature and defect processes of the new ordered MAX phase Mo2ScAlC2. The mechanical stability of the compound is verified…

The higher-order topological insulator is an extended concept of the conventional topological insulator, which obeys the generalization of the standard bulk-boundary correspondence. In our paper, we predict the monolayer \textit{d1T}-phase…

We study \textit{ab initio} a pyrochlore compound, CsW$_{2}$O$_{6}$, which exhibits a yet unexplained metal-insulator transition. We find that (1) the reported low-$T$ structure is likely inaccurate and the correct structure has a twice…

The nondegenerate two-orbital Hubbard model is studied within the dynamic mean-field theory to reveal the influence of two important factors, i.e. crystal field splitting and interorbital hopping, on orbital selective Mott transition (OSMT)…

We use exact diagonalization combined with mean-field theory to investigate the phase diagram of the spin-orbital model for cubic vanadates. The spin-orbit coupling competes with Hund's exchange and triggers a novel phase, with the ordering…

We use density functional theory to explore the possibility of making the semiconducting transition-metal dichalcogenide MoS$_2$ ferromagnetic by introducing holes into the narrow Mo $d$ band that forms the top of the valence band. In the…

We study TiOCl as an example of an S=1/2 layered Mott insulator. From our analysis of new susceptibility data, combined with LDA and LDA+U band structure calculations, we conclude that orbital ordering produces quasi-one-dimensional spin…

In the Mott insulating phase of the transition metal oxides, the effective orbital-orbital interaction is directional both in the orbital space and in the real space. We discuss a classical realization of directional coupling in two…

Large-area growth of continuous transition metal dichalcogenides (TMDCs) layers is a prerequisite to transfer their exceptional electronic and optical properties into practical devices. It still represents an open issue nowadays. Electric…

We theoretically explore the effect of metal and disulphur vacancies on electronic and optical properties of MoS$_2$ and WS$_2$ monolayers based on a Slater-Koster tight-binding model and including the spin-orbit coupling. We show that the…

Based on the analysis of a two-orbital Hubbard model within a mean-field approach, we propose a mechanism for an orbital selective phase transition (OSPT) where coexistence of localized and itinerant electrons can be realized. We show that…

The influence of atomic vacancy defects at different concentrations on electronic properties of MoS$_2$ and WS$_2$ monolayers is studied by means of Slater-Koster tight-binding model with non-orthogonal $sp^3d^5$ orbitals and including the…

The metal-insulator transition in VO2 was investigated using the three-band Hubbard model, in which the degeneracy of the 3d orbitals, the on-site Coulomb and exchange interactions, and the effects of lattice distortion were considered. A…

The spin-orbit coupling (SOC) lifts the band degeneracy that plays a vital role in the search for different topological states, such as topological insulators (TIs) and topological semimetals (TSMs). In TSMs, the SOC can partially gap a…