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Optical properties of some laves phases compounds

Authors
Journal
Current Opinion in Solid State and Materials Science
1359-0286
Publisher
Elsevier
Publication Date
Volume
12
Identifiers
DOI: 10.1016/j.cossms.2008.09.001
Keywords
  • Fp-Lapw
  • Optical Properties
  • Gga
  • Ev-Gga

Abstract

Abstract The optical properties for laves phase compounds have been calculated within the farm work of the full-potential linearized-augmented plane wave. The generalized gradient approximation (GGA) and the Engel–Vosko-generalized gradient approximation (EV-GGA) were used. Our calculations show that these compounds are metallic with more bands cuts the Fermi energy ( E F) as we moving from Nb to Ta, Hf, Ti, in a consistent with the increasing the values of the density of states at Fermi level N( E F). The optical properties were calculated with and without Drude term, we analyzed the imaginary part of the optical properties using our calculated electronic band structure. The ground state properties of these compounds such as equilibrium lattice constant, bulk modulus are calculated and compared with available literature.

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