Ab initio study of the structural, electronic, and phononic properties of Nb{sub 1-x}Mo{sub x} using the self-consistent virtual-crystal approximation
- Departamento de Fisica Aplicada, Centro de Investigacion y de Estudios Avanzados del IPN, Apartado Postal 73, Cordemex 97310 Merida, Yucatan (Mexico)
- Forschungszentrum Karlsruhe, Institut fuer Festkoerperphysik, P.O. Box 3640, D-76021 Karlsruhe (Germany)
We have studied the structural, electronic, and lattice dynamics properties of Nb{sub 1-x}Mo{sub x} alloy within the framework of density functional theory using the self-consistent virtual-crystal approximation (VCA). The structural properties, electronic band structure, and selected high-symmetry phonon frequencies have been calculated for the entire range of Mo concentrations comparing two implementations, an all-electron and a pseudopotential method. We found very good agreement between both methodologies for all calculated properties, independent of the approximation used for the exchange-correlation functional. We identified an electronic topological transition for this alloy at around 30% of Mo content. For all properties considered, we found good agreement with experimental results, indicating the applicability of the VCA for this alloy.
- OSTI ID:
- 21052747
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 76, Issue 17; Other Information: DOI: 10.1103/PhysRevB.76.174205; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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