Journal
PHYSICA B-CONDENSED MATTER
Volume 410, Issue -, Pages 42-48Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physb.2012.10.036
Keywords
New MAX phase Nb2GeC; Structural Elastic Electronic properties; Inter-atomic bonding; First principles calculations
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Very recently (2012, Phys. Rev Lett., 109, 035502) a new hexagonal (s.g. P63/mmc, #194) ternary phase Nb2GeC, which belongs to so-called 211-like MAX phases, was discovered. In order to get a systematic insight into the structural, elastic, and electronic properties of Nb2GeC, we used two complementary DFT-based first-principles approaches (as implemented in the VASP and Wien2k packages) to calculate the optimized structural parameters, band structure, densities of state, Fermi surface, and a set of elastic parameters: elastic constants (C-ij), bulk modulus (B), compressibility (beta), shear modulus (G), Young's modulus (Y), and elastic anisotropy indexes, which were discussed in comparison with available data. Besides, the inter-atomic bonding picture for Nb2GeC was discussed using electron density maps and Bader's charge analysis. (C) 2012 Elsevier B.V. All rights reserved.
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