An ab initio study of the electronic structure and elastic properties of the newly discovered ternary carbide Ti4GaC3

作者：Bai Yuelei; He Xiaodong^*; Li Yibin; Zhu Chuncheng; Li Mingwei

来源：Solid State Communications, 2009, 149(47-48): 2156-2159.

DOI：10.1016/j.ssc.2009.09.024

• Ti4GaC3
• First-principle
• Electronic structure
• Elastic properties

The electronic structure and elastic properties of the newly discovered ternary layered carbide Ti4GaC3 were investigated by means of the first-principle plane-wave pseudopotential total energy calculation method based on density functional theory. The computed results, including lattice constants and internal coordinates, are in good agreement with experimental values. The elastic moduli of ideal polycrystalline Ti4GaC3 were predicted from the individual elastic constants by Voigt approximation. The band structure shows that the electrical conductivity is metallic and anisotropic, with a high density of states at the Fermi energy. The elastic properties are anisotropic, related to the Ti-Ga bonds being relatively weaker than the Ti-C bonds.

• 出版日期2009-12
• 单位哈尔滨工业大学; 哈尔滨师范大学