相关论文: Computational study of heavy group IV elements (Ge…
Spin-orbit coupling (SOC), the core of numerous condensed-matter phenomena such as nontrivial band gap, magnetocrystalline anisotropy, etc, is generally considered to be appreciable only in heavy elements, detrimental to the synthetization…
In non-centrosymmetric metals, spin-orbit coupling (SOC) induces momentum-dependent spin polarization at the Fermi surfaces. This is exemplified by the valley-contrasting spin polarization in monolayer transition metal dichalcogenides…
The electronic and topological properties of single-layer X3YZ6 (X=Nb,Ta, Y=Si,Ge,Sn, Z=S,Se,Te) materials have been studied with the aid of first principles calculations. This kind of materials belong to topological semimetals (TMs) with…
Motivated by the remarkable experimental realizations of $f$-electron superlattices, e.g. CeIn$_3$/LaIn$_3$- and CeCoIn$_5$/YbCoIn$_5$- superlattices, we analyze the formation of heavy electrons in layered $f$-electron superlattices by…
Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bi-level electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy…
Three-dimensional topological insulators have been studied for approximately fifteen years, but those made from group-IV elements, especially Ge and Sn, seem particularly attractive owing to their nontoxicity, sizable intrinsic spin-orbit…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
Three dimensional topological Dirac semi-metals represent a novel state of quantum matter with exotic electronic properties, in which a pair of Dirac points with the linear dispersion along all momentum directions exist in the bulk. Herein,…
Semiconductor surfaces with narrow surface bands provide unique playgrounds to search for Mott-insulating state. Recently, a combined experimental and theoretical study [Phys. Rev. Lett. 114, 247602 (2015)] of the two-dimensional (2D) Sn…
The compounds $Ln$AuAl$_4$Ge$_2$ ($Ln$ $=$ lanthanide) form in a structure that features two-dimensional triangular lattices of $Ln$ ions that are stacked along the crystalline $c$ axis. Together with crystal electric field effects,…
The presence of electron correlations in a system with topological order can lead to exotic ground states. Considering single crystals of LaAgSb2 which has a square net crystal structure, one finds multiple charge density wave transitions…
Interesting emergent behavior in quantum materials arises when the interaction of electrons with the lattice leads to partial localization and ordering of charge at low temperatures. The triangular lattice of some transition metal…
The pyrochlore lattice, a three-dimensional network of corner-sharing tetrahedra, is a promising material playground for correlated topological phases arising from the interplay between spin-orbit coupling (SOC) and electron-electron…
Motivated by the recent discovery of Dirac nodal line in the single-component molecular conductor [Pt(dmdt)$_{2}$], we propose a three-orbital tight-binding model based on the Wannier fitting of the first-principles calculation, and address…
Topological semimetals recently stimulate intense research activities. Combining first-principles calculations and effective model analysis, we predict that CaTe is topological node-line semimetal when spin-orbit coupling (SOC) is ignored.…
We investigate the spin and charge densities of surface states of the three-dimensional topological insulator $Bi_2Se_3$, starting from the continuum description of the material [Zhang {\em et al.}, Nat. Phys. 5, 438 (2009)]. The spin…
Equilibrium atomic configuration and electronic structure of the (001) surface of IV-VI semiconductors PbTe, PbSe, SnTe and SnSe, is studied using the density functional theory (DFT) methods. At surfaces of all those compounds, the…
We present the result of an \textit{ab initio} search for new Dirac materials among inverse perovskites. Our investigation is focused on the less studied class of lanthanide antiperovskites containing heavy $f$-electron elements in the…
We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…
The newly discovered topological crystalline insulators (TCIs) harbor a complex band structure involving multiple Dirac cones. These materials are potentially highly tunable by external electric field, temperature or strain and could find…