- Tytuł:
- Structural and Electronic Properties of the BN, BP and BAs in the Different Phases of Zinc-Blende, NaCl and CsCl
- Autorzy:
-
Bencherif, K.
Yakoubi, A.
Mebtouche, H. - Powiązania:
- https://bibliotekanauki.pl/articles/1030312.pdf
- Data publikacji:
- 2017-02
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
binary alloys
ab initio
lattice parameter
high pressure
band-structure
charge density - Opis:
- In this work we used the first ab initio calculations to study the stability of the binary alloys BN, BP and BAs and their behavior in the different phases of zinc-blende, Nacl and CsCl. The full potential linearized augmented plane wave method was employed within density functional theory. Our results show the difference in the calculated structural properties and the band structure is obtained for the zinc-blende structure. We have investigated the lattice parameters and band gap energies. We also give the valence charge density at a high pressure and the analysis of the density of states.
- Źródło:
-
Acta Physica Polonica A; 2017, 131, 2; 209-212
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł