We have performed accurate ab initio total energy calculations using the full-potential linear augmented plane wave plus local orbitals method with the local density approximation for the exchange-correlation potential to investigate the systematic trends for structural and elastic properties of the
โฆ LIBER โฆ
FP-APW+lo study of the elastic, electronic and optical properties for the cubic antiperovskite ANSr3 (A=As, Sb and Bi) under pressure effect
โ Scribed by M. Hichour; R. Khenata; D. Rached; M. Hachemaoui; A. Bouhemadou; Ali. H. Reshak; F. Semari
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 566 KB
- Volume
- 405
- Category
- Article
- ISSN
- 0921-4526
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The structural, elastic, electronic, optical and thermodynamic properties of the perovskite chloride CsCdCl 3 were investigated using the pseudo-potential plane wave (PP-PW) within the Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA). The computed lattice parameter agre