相关论文: Computational Design of Axion Insulators Based on …
The ordered alloy La_2Li_{0.5}Cu_{0.5}O_4 is found to be a band insulator in local density approximation (LDA) calculations with the unoccupied conduction band having predominantly d_{x^2-y^2}-symmetry and substantial weight in O…
Recent developments have led to an explosion of activity on skyrmions in three-dimensional (3D) chiral magnets. Experiments have directly probed these topological spin textures, revealed their nontrivial properties, and led to suggestions…
The materials with spin-polarized electronic states have attracted a huge amount of interest due to their potential applications in spintronics. Based on first-principles calculations, we study the electronic characteristics of a series of…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…
Spin-orbit coupling (SOC) offers a large variety of novel and extraordinary magnetic and electronic properties in otherwise `ordinary pool' of heavy ion oxides. Here we present a detailed study on an apparently isolated hexagonal 2$H$…
We investigated the electronic and magnetic properties of the pyrochlore oxide Cd$_2$Os$_2$O$_7$ using the density-functional theory plus on-site repulsion ($U$) method, and depict the ground-state phase diagram with respect to $U$. We…
Novel materials, which often exhibit surprising or even revolutionary physical properties, are necessary for critical advances in technologies. Simultaneous control of structural and physical properties via a small electrical current is of…
We synthesized the 5d1-transition metal oxides AOsO4 (A = K, Rb, Cs) by solid-state reaction, and performed structure determination and magnetic and heat capacity measurements. It was found that they crystallize in a scheelite (A = K and…
Silicene, an analogue of graphene, was so far predicted to be the only two-dimensional silicon (2D-Si) with massless Dirac fermions. Here we predict a brand new 2D-Si Dirac semimetal, which we name siliconeet [silik'ni:t]. Unexpectedly, it…
Using density functional theory calculations with a Hubbard $U$, we explore topologically nontrivial phases in $X_2$O$_3$ honeycomb layers with $X=$ $4d$ and $5d$ cation inserted in the band insulator $\alpha$-Al$_2$O$_3$ along the…
Oxides with $4d$/$5d$ transition metal ions are physically interesting for their particular crystalline structures as well as the spin-orbit coupled electronic structures. Recent experiments revealed a series of $4d$/$5d$ transition metal…
Theoretically, various physical properties of AV$_{2}$O$_{4}$ (A=Zn, Cd and Mg) spinels have been extensively studied for last 15 years. Besides of this, no systematic comparative study has been done for these compounds, where the material…
We reveal a class of three-dimensional $d$-orbital topological materials in the antifluorite Cu$_2$S family. Derived from the unique properties of low-energy $t_{2g}$ states, their phases are solely determined by the sign of spin-orbit…
To efficiently manipulate magnetism is a key physical issue for modern condensed matter physics, which is also crucial for magnetic functional applications. Most previous relevant studies rely on the tuning of spin texture, while the spin…
The identification of general principles for stabilizing magnetic skyrmion phases in bulk materials over wide ranges of temperatures is a prerequisite to the development of skyrmion-based spintronic devices. Lacunar spinels with the formula…
Silicene, a two-dimensional (2D) allotrope of silicon, has attracted significant interest for its electronic and mechanical properties, alongside its compatibility with various substrates. In this study, we investigate the structural and…
A systematic LSDA+U study of doping effects on the electronic and structural properties of single layer CoO2 is presented. Undoped CoO2 is a charge transfer insulator within LSDA+U and a metal with a high density of states (DOS) at the…
In 5d transition metal oxides such as the iridates, novel properties arise from the interplay of electron correlations and spin-orbit interactions. We investigate the electronic structure of the pyrochlore iridates, (such as…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
We study a spin-orbital model for 4$d^{1}$ or 5$d^{1}$ Mott insulators in ordered double perovskites with strong spin-orbit coupling. This model is conveniently written in terms of pseudospin and pseudo-orbital operators representing…