107 citations · 329 across the 13 of their papers we have counts for
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Strain-induced interlayer magnetic coupling spike of two-dimensional van der Waals material FeGeTe
Wen-Qiang Xie, Chang-Chun He, Xiao-Bao Yang +2
A stronger interlayer magnetic coupling (ILMC) can open up new opportunities in spintronics devices for FeGeTe (F5GT), a demonstrated two-dimensional (2D) van der Waals (vd…
Five-fold Symmetry in Au-Si Metallic Glass
Chang-Chun He, Shao-Gang Xu, Shao-Bin Qiu +4
The first metallic glass of Au-Si alloy has been discovered for over half a century, but its atomic structure is still puzzling. Herein, Au 8 Si dodecahedrons with local five-fold…
Determining ground states of alloy by a symmetry-based classification
Yu-Jie Cen, Chang-chun He, Shao-Bin Qiu +2
Reducing the number of candidate structures is crucial to improve the efficiency of global optimization. Herein, we demonstrate that the generalized Hamiltonian can be described by…
Two-Dimensional Semiconducting Boron Monolayers
Shao-Gang Xu, Xiao-Tian Li, Yu-Jun Zhao +3
The two-dimensional boron monolayers were reported to be metallic both in previous theoretical predictions and experimental observations, however, we have firstly found a family of…
Geometrical Eigen-subspace Framework Based Molecular Conformation Representation for Efficient Structure Recognition and Comparison
Xiao-Tian Li, Xiao-bao Yang, Yu-Jun Zhao
We have developed an extended distance matrix approach to study the molecular geometric configuration through spectral decomposition. It is shown that the positions of all atoms in…
Minimum Vertex-type Sequence Indexingfor Clusters on Square Lattice
Longguang Liao, Yu-Jun Zhao, Zexian Cao +1
An effective indexing scheme for clusters that enables fast structure comparison and congruence check is desperately desirable in the field of mathematics, artificial intelligence,…
The formation of boron sheet at the Ag(111) surface: From clusters, ribbons, to monolayers
Shao-Gang Xu, Yu-Jun Zhao, Ji-Hai Liao +2
Boron (B) sheet has been intently studied and various candidates with vacancies have been proposed by theoretical investigations, including the possible growth on metal surface. Ho…
Quasilattice-conserved optimization of the atomic structure of decagonal Al-Co-Ni quasicrystals
Xiao-Tian Li, Xiao-Bao Yang, Yu-Jun Zhao
The detailed atomic structure of quasicrystals has been an open question for decades. Here, we present a quasilattice-conserved optimization method (quasiOPT), with particular quas…
Theoretical search for half-Heusler topological insulators
Shi-Yuan Lin, Xiao-Bao Yang, Yu-Jun Zhao +3
We have performed ab-initio band structure calculations on more than two thousand half-Heusler compounds in order to search for new candidates for topological insulators. Herein, L…