Ab initio study of structural, elastic, electronic and optical properties of the cubic spinel oxide SnMg 2 O 4 has been reported using the pseudo-potential plane-wave method within the local density approximation and the gradient generalized approximation for the exchange and correlation potential.
Ab-initio study of electronic and elastic properties of B2-type ductile YM (M=Cu, Zn and Ag) intermetallics
β Scribed by Sunil Singh Chouhan; Pooja Soni; Gitanjali Pagare; S.P. Sanyal; M. Rajagopalan
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 660 KB
- Volume
- 406
- Category
- Article
- ISSN
- 0921-4526
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The structural, elastic and electronic properties of intermetallic SnAMn 3 compounds with the cubic antiperovskite structure have been investigated, by employing ab initio calculations. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We de
## Abstract __Ab initio__ calculations of structural stability and properties of selected IIIaβVa monomers (BN, BP, AlN, AlP), and dimers and trimers thereof are presented. It was demonstrated that multireference methods are needed for an appropriate description of the electronic structure of the d