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.
Effects of Fe substitution on the electronic, transport, and magnetic properties of ZnGa2O4: A systematic ab-initio study / Pisani, Leonardo; Maitra, Tulika; Valent\'{\i}, Roser. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - ELETTRONICO. - 73:20(2006), pp. 205204.1-205204.11. [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.