Structural, elastic, electronic properties and Fermi surface for superconducting Mo₂GaC in comparison with V₂GaC and Nb₂GaC from first principles

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• 作者：I.R. Shein ; A.L. Ivanovskii
• 关键词：Superconducting Mo₂GaC ; Related phases V₂GaC ; Nb₂GaC ; Ab initio calculations ; Electronic properties ; Structural properties ; Elastic properties
• 刊名：Physica C
• 出版年：2010
• 出版时间：1 July 2010
• 年：2010
• 卷：470
• 期：13-14
• 页码：533-537
• 全文大小：811 K

文摘

First-principles calculations were performed to investigate structural, elastic and electronic properties of the first discovered superconducting nanolaminate Mo₂GaC in comparison with isostructural Ga-containing phases V₂GaC and Nb₂GaC. As a result, the optimized lattice parameters, independent elastic constants, bulk moduli, compressibility, shear moduli, Young’s moduli and Poisson’s ratio were evaluated. Besides, electronic bands, densities of states (DOS), total and site-projected l-decomposed DOS at the Fermi level, as well as the shapes of the Fermi surfaces for these Ga-containing nanolaminates were obtained and analyzed in comparison with the available theoretical and experimental data.