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

TL;DR

This paper employs relativistic first-principles calculations using the ZORA Hamiltonian within DFT to analyze the electronic and structural properties of group IIIA-VA semiconductors, comparing results with other methods and experiments.

Contribution

It demonstrates the effectiveness of the ZORA relativistic Hamiltonian for accurately predicting properties of semiconductors, including relativistic effects and chemical bonding characteristics.

Findings

ZORA results agree well with experimental data

Relativistic effects significantly influence band structure

Chemical bonding analyzed under strain

Abstract

First-principles full potential calculations based on Zeroth Order Regular Approximation (ZORA) relativistic Hamiltonian and Kohn-Sham form of Density Functional Theory (KS DFT) in local spin density approximation (LSDA) are reported for group IIIA-VA (InAs, GaAs, InP) semiconductors. The effects of relativity are elucidated by performing fully relativistic, scalar relativistic, and nonrelativistic calculations. Structural and electronic band structure parameters are determined including split-off energies, band gaps, and deformation potentials. The nature of chemical bonding at the equilibrium and under hydrostatic strain is investigated using projected (PDOS) and overlap population weighted density of states (OPWDOS). ZORA results are compared with Augmented Plane Wave plus Local Orbitals method (APW+lo), and experiment. Viability and robustness of the ZORA relativistic Hamiltonian for investigation of electronic and structural properties of semiconductors is established.