Electronic Structure and Physical Properties of ABC2 (A = Zn, B = Si, Ge, Sn, and C = P, As) Ternary Pnictide Semiconductors
✍ Scribed by R. Asokamani; R. Rita
- Publisher
- John Wiley and Sons
- Year
- 2001
- Tongue
- English
- Weight
- 163 KB
- Volume
- 226
- Category
- Article
- ISSN
- 0370-1972
No coin nor oath required. For personal study only.
✦ Synopsis
Band structure calculations of ABC 2 (A ¼ Zn, B ¼ Si, Ge, Sn, and C ¼ P, As) ternary pnictides performed using the semi-relativistic 'tight binding linear muffin tin orbital' (TB-LMTO) method within local density approximation under ambient and high pressures are reported here. The energy gap at ambient pressure is found to be direct in all the cases and the nature of the gap crucially depends on the manner in which the d electrons of atom A are treated. The equilibrium lattice constants, the bulk modulus, its first derivative and the metallisation volume obtained from the total energy calculations are also reported. More generalized equations connecting cell volume (V 0 ) and microhardness (H) as well as V 0 and melting point (q m ) for pnictides are established, by use of which the values of H and q m for some pnictides are predicted for the first time in cases where experimental values are not known.