Structural Transition in Layered As$_{\sf\textbf{1-x}}$P$_{\sf\textbf{x}}$ Compounds: A Computational Study

Surface floating 2D bands in layered nonsymmorphic semimetals: ZrSiS and related compounds

In this work, we present a model of the surface states of nonsymmorphic semimetals. These are derived from surface mass terms that lift the high degeneracy imposed in the band structure by the nonsymmorphic bulk symmetries. Reflecting the reduced symmetry at the surface, the bulk bands are strongly modified. This leads to the creation of two-dimensional floating bands, which are distinct from Shockley states, quantum well states or topologically protected surface states. We focus on the layered semimetal ZrSiS to clarify the origin of its surface states. We demonstrate an excellent agreement b…

Designing isoelectronic counterparts to layered group V semiconductors

In analogy to III-V compounds, which have significantly broadened the scope of group IV semiconductors, we propose IV-VI compounds as isoelectronic counterparts to layered group V semiconductors. Using {\em ab initio} density functional theory, we study yet unrealized structural phases of silicon mono-sulfide (SiS). We find the black-phosphorus-like $α$-SiS to be almost equally stable as the blue-phosphorus-like $β$-SiS. Both $α$-SiS and $β$-SiS monolayers display a significant, indirect band gap that depends sensitively on the in-layer strain. Unlike 2D semiconductors of group V elements with…

层状交替磁化合物CoNb₄Se₈的电子结构

Electronic structure of a layered altermagnetic compound CoNb4Se8

本研究结合ARPES与DFT计算，在交替磁候选材料CoNb₄Se₈中观测到168K反铁磁转变下沿高对称方向的自旋分裂能带，为自旋电子学应用提供新可能。

错配层状化合物中超导性的电子结构和伊辛保护的统一紧束缚描述

A unified tight-binding description of the electronic structure and Ising protection of superconductivity in misfit layered compounds

研究错配层状化合物中超导性的电子结构及伊辛保护，通过广泛DFT计算开发统一紧束缚模型，该模型能再现其能带结构，为超导伊辛保护提供微观机制，确立MLCs为独特三维材料。