Abstract
The band structure of Ga1 - xAlxAs and GaAs1 - xPx cation and anion alloys respectively are calculated within the virtual crystal approximation using an adjusted empirical pseudopotential scheme, which incorporates compositional disorder as an effective potential. It is shown that the present theory, which is free from any additional parameter, satisfactorily produces the band-gap bowings. The effect of alloying was correlated to the effect of positive and negative pressure in AlAs. We have also calculated the variation of the ionicity of these alloys under pressure, the results are linked to the high pressure phase transitions.
Original language | English |
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Pages (from-to) | 393-401 |
Number of pages | 9 |
Journal | Computational Materials Science |
Volume | 3 |
Issue number | 3 |
DOIs | |
Publication status | Published - Jan 1995 |
Externally published | Yes |
ASJC Scopus subject areas
- General Computer Science
- General Chemistry
- General Materials Science
- Mechanics of Materials
- General Physics and Astronomy
- Computational Mathematics