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AbstractAbstract
[en] 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.
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S0921-4534(10)00252-2; Available from http://dx.doi.org/10.1016/j.physc.2010.04.010; Copyright (c) 2010 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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