We have investigated the structural parameters, electronic structure and optical properties of orthorhombic SrZrO 3 using the plane-wave ultrasoft pseudopotential technique based on the first-principles densityfunctional theory (DFT). Our calculated structural parameters are in good agreement with t
✦ LIBER ✦
First-principles study of structural, electronic and optical properties of BaF2 in its cubic, orthorhombic and hexagonal phases
✍ Scribed by Jiang, Huitian; Pandey, Ravindra; Darrigan, Clovis; R rat, Michel
- Book ID
- 111980343
- Publisher
- Institute of Physics
- Year
- 2003
- Tongue
- English
- Weight
- 168 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0953-8984
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The structural parameters, elastic, electronic, and optical properties of hexagonal BiAlO 3 were investigated by the density functional theory. The calculated structural parameters are in good agreement with previous calculation and experimental data. The structural stability of BiAlO 3 has been con