Electronic Structure of MPS4 (M=In, Ga, Al, and B) compounds

P. G. BOLCATTO; GARCIA E.; S. J. SFERCO

PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS

The American Physical Society

Año: 1994 vol. 49 p. 17432 - 17435

0163-1829

Tight-binding calculations of the electronic structure of the MPS4 (M=B, Al, Ga, and In) thiophosphatefamily, are performed. The theoretical density of states (DOS) is compared with the x-ray photoemissionspectroscopy valence-band spectrum for InPS4, from which we are able to identify the maincharacter of the experimental peaks. Differences in the density of states due to changes in the group-IIIelement are also analyzed, since there are marked effects in the DOS due to the differences in the atomicradii of the Ielement. We predict these compounds to be insulators and from the calculated charges weare able to account for the oxidation number associated to each atom in these systems.