We present a density functional study of Fe doped into the tetrahedral and octahedral cation sites of the wide-band-gap spinel ZnGa2O4. We calculate the electronic structure for different substitutions and discuss the magnetic and transport properties for each case considering different approximations for the exchange-correlation potential. We show that for certain doped cases, significant differences in the predicted behavior are obtained depending on the exchange-correlation potential adopted. Possible applications of the doped systems as magnetic semiconductors are outlined.
Pisani, L., Maitra, T., Valent\'{\i}, R. (2006). Effects of Fe substitution on the electronic, transport, and magnetic properties of ZnGa2O4: A systematic ab-initio study. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 73(20), 1-11 [10.1103/PhysRevB.73.205204].
Effects of Fe substitution on the electronic, transport, and magnetic properties of ZnGa2O4: A systematic ab-initio study
Pisani, Leonardo
Primo
Conceptualization
;
2006
Abstract
We present a density functional study of Fe doped into the tetrahedral and octahedral cation sites of the wide-band-gap spinel ZnGa2O4. We calculate the electronic structure for different substitutions and discuss the magnetic and transport properties for each case considering different approximations for the exchange-correlation potential. We show that for certain doped cases, significant differences in the predicted behavior are obtained depending on the exchange-correlation potential adopted. Possible applications of the doped systems as magnetic semiconductors are outlined.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.