The effect of spin-orbit coupling on structural, electronic, phononic and thermodynamic properties of GaBi compound

At the present work the ab-initio calculations based on pseudo-potential plane wave method were performed to study the structural, electronic, phononic and thermodynamic properties of GaBi compound in the stable Zinc-Blende phase. In order to investigate the role of spin-orbit interactions, in our calculations the relativistic effects have been regarded as well. Ground state parameters are computed and compared with available theoretical and experimental works. Results revealed that GaBi is a semi-metal material. Relativistic calculations suggest that GaBi has a negative band gap and these calculations to study the thermal properties of this compound is not necessary.