The structural properties of MgIn2S4 are studied from first principles within the local-density approximation, using norm-conserving pseudopotentials. Our results for the lattice constant, bulk modulus, and phonon frequencies are in good agreement with experiments. We also consider the relative stability of ordered and disordered structures. Contrary to experiment, our results would indicate the ordered structure to be the most stable. This failure is analyzed and suggestions about its possible source are given. The electronic properties of this compound are also discussed in terms of its electron charge-density distribution and density of states.
|Titolo:||Structural and electronic properties of spinel semiconductors: An ab initio pseudopotential study of MgIn2S4|
|Autori:||Marinelli, M.; Baroni, S.; Meloni, F.|
|Data di pubblicazione:||1988|
|Digital Object Identifier (DOI):||10.1103/PhysRevB.38.8258|
|Appare nelle tipologie:||1.1 Journal article|