6 papers
Transformer-based prediction of two-dimensional material electronic properties under elastic strain engineering
Haoran Ma, Yuchen Zheng, Leining Zhang +2
Strain engineering provides a powerful route for tuning the electronic properties of two-dimensional (2D) materials, but exploring the full multidimensional strain space with densi…
High-pressure melting and elastic behavior of vanadium and niobium based on ab initio and machine learning molecular dynamics
Hao Wang, Dan Wang, Long Hao +2
Under high pressure, the group-VB transition metals vanadium (V) and niobium (Nb) exhibit simple crystal structures but complex physical behaviors, such as anomalous compression-in…
He-Mg compounds and helium-driven nonmetal transition in metallic magnesium
Y. S. Huang, H. X. Song, Q. D. Hao +6
The polymorphism and mechanism of helium compounds is crucial for understanding the physical and chemical nature of He-bearing materials under pressures. Here, we predict two new t…
Simultaneous Superconducting and Topological Properties in Mg-Li Electrides at High Pressures
D. Wang, H. Song, Q. Hao +6
Electrides as a unique class of emerging materials exhibit fascinating properties and hold important significance for understanding the matter under extreme conditions, which is ch…
Topological and superconducting properties of two-dimensional C6-2x(BN)x biphenylene network: a first-principles investigation
Guang F. Yang, Hong X. Song, Dan Wang +2
First-principles calculations have been used to investigate the electronic and topological properties of the two-dimensional C6-2x(BN)x biphenylene network, a graphene-like structu…
Universal Metallic Surface States in Electride
Dan Wang, Hongxing Song, Leilei Zhang +6
Robust metallic surface states (MSS) of topological insulator (TI) against imperfections and perturbations are important in broad applications such as chemical catalysis and quantu…