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
First-principles calculations of structural properties of compound
✍ Scribed by William López Pérez; Jairo Arbey Rodríguez M; María G. Moreno-Armenta
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 311 KB
- Volume
- 398
- Category
- Article
- ISSN
- 0921-4526
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📜 SIMILAR VOLUMES
The ab initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory was applied to study the structural and electronic properties of the compounds SrS, SrSe, SrTe and their alloy SrS 1-x Se x in the NaCl structure. Results are obtained using both the local
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