Relativistic First-Principles Full Potential Calculations of Electronic and Structural Properties of group IIIA-VA semiconductors based on Zeroth Order Regular Approximation (ZORA) Hamiltonian

摘要

First-principles full potential calculations based on Zeroth Order RegularApproximation (ZORA) relativistic Hamiltonian and Kohn-Sham form of DensityFunctional Theory (KS DFT) in local spin density approximation (LSDA) arereported for group IIIA-VA (InAs, GaAs, InP) semiconductors. The effects ofrelativity are elucidated by performing fully relativistic, scalarrelativistic, and nonrelativistic calculations. Structural and electronic bandstructure parameters are determined including split-off energies, band gaps,and deformation potentials. The nature of chemical bonding at the equilibriumand under hydrostatic strain is investigated using projected (PDOS) and overlappopulation weighted density of states (OPWDOS). ZORA results are compared withAugmented Plane Wave plus Local Orbitals method (APW+lo), and experiment.Viability and robustness of the ZORA relativistic Hamiltonian for investigationof electronic and structural properties of semiconductors is established.