| Journal: | Brazilian journal of physics |
| Database: | PERIÓDICA |
| System number: | 000398978 |
| ISSN: | 0103-9733 |
| Authors: | Kourdassi, A1 Benkhettou, N1 Labair, M1 Benkabou, M1 Benalia, S1 Khenata, R2 Baltache, H2 Rached, Djamel1 |
| Institutions: | 1Universite Djillali Liabes, Faculte des Sciences Exactes, Sidi Bel Abbes. Argelia 2Universite de Mascara, Laboratoire de Physique Quantique et de Modelisation Mathematique de la Matiere, Muaskar. Argelia |
| Year: | 2014 |
| Season: | Dic |
| Volumen: | 44 |
| Number: | 6 |
| Pages: | 914-921 |
| Country: | Brasil |
| Language: | Inglés |
| Document type: | Artículo |
| Approach: | Analítico |
| English abstract | Using the first-principles full-potential linear muffin-tin orbital method within the local density approximation, we have studied the structural, elastic, thermodynamic, and electronic properties of the ideal-cubic perovskite BiGaO3. It is found that this compound has an indirect band gap. The valence band maximum (VBM) is located at Γ-point, whereas the conduction band minimum (CBM) is located at X-point. The pressure and volume dependences of the energy band gaps have been calculated. The elastic constants at equilibrium are also determined. We derived the bulk and shear moduli, Young’s modulus, and Poisson’s ratio. The thermodynamic properties are predicted through the quasiharmonic Debye model, in which the lattice vibrations are taken into account. The variation of the bulk modulus, heat capacities, and Debye temperature with pressure and temperature are successfully obtained |
| Disciplines: | Física y astronomía, Ingeniería |
| Keyword: | Física de materia condensada, Ingeniería de materiales, Perovskitas |
| Keyword: | Physics and astronomy, Engineering, Condensed matter physics, Materials engineering, Perovskites |
| Full text: | Texto completo (Ver PDF) |
