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An efficient method for hybrid density functional calculation with spin-orbit coupling
Maoyuan Wang, Gui-Bin Liu, Hong Guo +1
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid function…
Tunable ferroelectricity and anisotropic electric transport in monolayer -GeSe
Shan Guan, Chang Liu, Yunhao Lu +2
Low-dimensional ferroelectricity has attracted tremendous attention due to its huge potential in device applications. Here, based on first-principles calculations, we predict the e…
From Type-II Triply Degenerate Nodal Points and Three-Band Nodal Rings to Type-II Dirac Points in Centrosymmetric Zirconium Oxide
Ting-Ting Zhang, Zhi-Ming Yu, Wei Guo +3
Using first-principles calculations, we report that ZrO is a topological material with the coexistence of three pairs of type-II triply degenerate nodal points (TNPs) and three nod…
Experimental observation of node-line-like surface states in LaBi
Baojie Feng, Jin Cao, Meng Yang +10
In a Dirac nodal line semimetal, the bulk conduction and valence bands touch at extended lines in the Brillouin zone. To date, most of the theoretically predicted and experimentall…
Trigonal warping induced terraced spin texture and nearly perfect spin polarization in graphene with Rashba effect
Da-Shuai Ma, Zhi-Ming Yu, Hui Pan +1
Electrical tunability of spin polarization has been a focus in spintronics. Here, we report that the trigonal warping (TW) effect, together with spin-orbit coupling (SOC), can lead…
From Node-Line Semimetals to Large Gap QSH States in New Family of Pentagonal Group-IVA Chalcogenide
Run-Wu Zhang, Cheng-Cheng Liu, Da-Shuai Ma +1
Two-dimensional (2D) topological insulators (TIs) have attracted tremendous research interest from both theoretical and experimental fields in recent years. However, it is much les…
Nonsymmorphic-symmetry-protected hourglass Dirac loop, nodal line, and Dirac point in bulk and monolayer SiTe ( Ta, Nb)
Si Li, Ying Liu, Shan-Shan Wang +5
Nonsymmorphic space group symmetries can generate exotic band-crossings in topological metals and semimetals. Here, based on symmetry analysis and first-principles calculations, we…
Two-dimensional Spin-Orbit Dirac Point in Monolayer HfGeTe
Shan Guan, Ying Liu, Zhi-Ming Yu +3
Dirac points in two-dimensional (2D) materials have been a fascinating subject of research, with graphene as the most prominent example. However, the Dirac points in existing 2D ma…
Promising Ferroelectricity in 2D Group IV Tellurides: a First-Principles Study
Wenhui Wan, Chang Liu, Wende Xiao +1
Based on the first-principles calculations, we investigated the ferroelectric properties of two-dimensional (2D) Group-IV tellurides XTe (X=Si, Ge and Sn), with a focus on GeTe. 2D…
Type-II nodal loops: theory and material realization
Si Li, Zhi-Ming Yu, Ying Liu +5
Nodal loop appears when two bands, typically one electron-like and one hole-like, are crossing each other linearly along a one-dimensional manifold in the reciprocal space. Here we…
Tunable Hyperbolic Dispersion and Negative Refraction in Natural Electride Materials
Shan Guan, Shao Ying Huang, Yugui Yao +1
Hyperbolic (or indefinite) materials have attracted significant attention due to their unique capabilities for engineering electromagnetic space and controlling light propagation.…
Tunable Half-metallic Magnetism in Atom-thin Holey Two-dimensional CN Monolayer
Sai Gong, Wenhui Wan, Shan Guan +5
Exploring two-dimensional (2D) materials with magnetic ordering is a focus of current research. It remains a challenge to achieve tunable magnetism in a material of one-atom-thickn…