Point defect structures of YAl2 and ZrCo2 Laves phase compounds by first-principles calculations
✍ Scribed by Maja Krčmar; C.L. Fu
- Book ID
- 116574297
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 302 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0966-9795
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The equilibrium lattice constants, five independent elastic constants and Debye temperature of HCP structure AlB 2 are investigated by using a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter scheme in the frame of density function
## Abstract We have systematically studied electronic structure of chalcopyrite‐type CuInSe~2~ and the other chalcopyrite compounds, __ABX__ ~2~ (__A__ = Cu, Ag; __B__ = In, Ga, Al; __X__ = Se, S). First‐principles calculations were performed within a density functional theory with the generalized