Electronic band structure of calcium selenide under pressure

Electronic band structure of calcium selenide under pressure

Energy band structures under pressure of calcium selenide (CaSe) were calculated using the plane-wave pseudopotential code CASTEP. The results show a progressive transition from a direct to an indirect gap semiconductor at a pressure of about 2 GPa, in the B1 phase. An insulator–conductor change was...

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Veröffentlicht in:Physica. B, Condensed matter Condensed matter, 2008-09, Vol.403 (18), p.3022-3026
Hauptverfasser: Louail, L., Haddadi, K., Maouche, D., Ali Sahraoui, F., Hachemi, A.
Format: Artikel
Sprache:eng
Schlagworte:
Band structure
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Phase transition
Physics
Semiconductor compounds
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Zusammenfassung:Energy band structures under pressure of calcium selenide (CaSe) were calculated using the plane-wave pseudopotential code CASTEP. The results show a progressive transition from a direct to an indirect gap semiconductor at a pressure of about 2 GPa, in the B1 phase. An insulator–conductor change was also observed at 70 GPa, in the B2 phase. Concerning CaSe, these two results could not be evidenced in previous literature. Hence, our work is a first attempt in this direction.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2008.03.009