Route to a correct description of the fundamental properties of cubic InN

摘要

The main fundamental properties of the cubic InN are studied within the density functional theory. We used the full-potential augmented plane wave method with two different exchange-correlation potentials, the Perdew-Wang (PW) and the Engel-Vosko (EV) approximations, in both cases nonrelativistic and relativistic. We found that the PW and relativistic approximations give a metallic ground state. The use of the EV and nonrelativistic approximations gives, however, a semiconductor phase with a band-gap value of 0.57 eV, which is in fairly good agreement with the recent measurement of 0.61 eV.