Yan Cheng

TL;DR: In this article, the transition phase of GaN from zincblende (ZB) structure to rocksalt structure (RS) is investigated by ab initio plane-wave pseudopotential density functional theory method, and the thermodynamic properties of the ZB and RS structures are obtained through the quasi-harmonic Debye model.

TL;DR: In this article, the Boltzmann transport theory was used to study the thermoelectric properties of six Janus transition-metal dichalcogenide (TMD) monolayers.

TL;DR: In this article, the equations of state (EOS) and other thermodynamic properties of the rocksalt (RS) structure MgO are investigated by ab initio plane-wave pseudopotential density functional theory method.

TL;DR: In this paper, the structural, electronic, and elastic properties of AlFe2B2 are investigated by first-principles calculations within the generalized gradient approximation, and the results reveal that AlFe 2B2 is metallic and magnetic.

TL;DR: In this paper, the elastic and thermodynamic properties of the L12 type (Cu3Au) structure Zr3Al intermetallic compound under high pressure and temperature were investigated by using ab initio plane-wave pseudopotential density functional theory within the generalized gradient approximation (GGA).