M. Driz

Full potential linearized augmented plane wave calculations of structural and electronic properties of GeC, SnC and GeSn

Abstract A theoretical study of structural and electronic properties of GeC, SnC and GeSn is presented using the full potential linearized augmented plane wave method. In this approach, the generalized gradient approximation was used for the exchange–correlation potential. Results are given for lattice constant, bulk modulus and its pressure derivative in both zinc-blende and rocksalt structures. Band structure, density of states and band gap pressure coefficients in zinc-blende structure are also given. The results are compared with previous calculations and with experimental measurements.

Calculated band structures and optical properties of lead chalcogenides PbX (X=S, Se, Te) under hydrostatic pressure

Abstract The hydrostatic pressure dependence of the principal energy gaps and of the optical properties of PbX (X=S, Se, and Te) has been calculated with the use of the self-consistent full-potential linear muffin-tin orbital method. The local density approximation and density functional theory are applied. Structural properties such as the equilibrium lattice constants, the bulk modulus, and its pressure derivatives were calculated for lead chalcogenides in the rock salt structure (NaCl). We have found that the results of the structural properties calculations are in agreement with those of ab initio and experimental data. In the rock salt structure, the pressure dependence of the energy gaps of these compounds is overestimated compared to the available experimental data. However, for the same structure, the comparison of our results with those of ab initio calculations shows good agreement. On the other hand, the effect of the applied pressure is clearly seen in the optical response spectrum, especially near the energy transition regions.