Open AccessAn ab initio prediction study of the electronic structure and elastic properties of V3GeC2
Author(s) -
Guobing Ying,
Fengchen Ma,
Lin Su,
Xiaodong He,
Cheng Zhang,
Zhendong Dai,
Hong Luo,
Shiyu Du,
Cheng Wang
Publication year - 2017
Publication title -
processing and application of ceramics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.326
H-Index - 15
eISSN - 2406-1034
pISSN - 1820-6131
DOI - 10.2298/pac1702082y
Subject(s) - materials science , pseudopotential , ternary operation , condensed matter physics , electronic band structure , density functional theory , plane wave , fermi level , max phases , lattice constant , density of states , anisotropy , ab initio , electronic structure , fermi energy , carbide , first principle , thermodynamics , computational chemistry , physics , diffraction , composite material , quantum mechanics , electron , chemistry , computer science , programming language
The electronic structure and elastic properties of the ternary layered carbide V3GeC2 were investigated by the first-principle plane-wave pseudopotential total energy calculation method based on density functional theory. It is found that the computed P63/mmc lattice constants and internal coordinates are a = 2.9636 Å, c = 17.2256 Å and zV2 = 0.1325, zC = 0.5712, respectively. The predictable cohesive energy of V3GeC2 reflects that it could be a stable Mn+1AXn phase like Ti3GeC2 and V2GeC, while the band structure shows that the V3GeC2 has anisotropic electrical conductivity, with a high density of states at the Fermi energy. The V3GeC2 exhibits potential anisotropic elastic properties, as well as self-lubricating and ductile behaviour, related to the V–Ge bonds being relatively weaker than the V–C bonds