INVESTIGADORES
FABRICIUS Gabriel
artículos
Título:
The role of metallic impurities in semiconductor oxides: first-principles calculations and
Autor/es:
L.ERRICO; G.FABRICIUS; M.RENTERÍA
Revista:
PHYSICA STATUS SOLIDI B-BASIC RESEARCH
Referencias:
Año: 2004 vol. 241 p. 2394 - 2398
ISSN:
0370-1972
Resumen:
We report an ab-initio comparative study of the electric-field-gradient tensor (EFG) and structural relaxations
introduced by acceptor (Cd) and donor (Ta) impurities when they replace cations in a series of binary
oxides: TiO2, SnO2, and In2O3. Calculations were performed with the Full-Potential Linearized-
Augmented Plane Waves method that allows us to treat the electronic structure and the atomic relaxations
in a fully self-consistent way. We considered different charge states for each impurity and studied the dependence
on these charge states of the electronic properties and the structural relaxations. Our results are
compared with available data coming from PAC experiments and previous calculations, allowing us to
obtain a new insight on the role that metal impurities play in oxide semiconductors. It is clear from our results
that simple models can not describe the measured EFGs at impurities in oxides even approximately.ab-initio comparative study of the electric-field-gradient tensor (EFG) and structural relaxations
introduced by acceptor (Cd) and donor (Ta) impurities when they replace cations in a series of binary
oxides: TiO2, SnO2, and In2O3. Calculations were performed with the Full-Potential Linearized-
Augmented Plane Waves method that allows us to treat the electronic structure and the atomic relaxations
in a fully self-consistent way. We considered different charge states for each impurity and studied the dependence
on these charge states of the electronic properties and the structural relaxations. Our results are
compared with available data coming from PAC experiments and previous calculations, allowing us to
obtain a new insight on the role that metal impurities play in oxide semiconductors. It is clear from our results
that simple models can not describe the measured EFGs at impurities in oxides even approximately.2, SnO2, and In2O3. Calculations were performed with the Full-Potential Linearized-
Augmented Plane Waves method that allows us to treat the electronic structure and the atomic relaxations
in a fully self-consistent way. We considered different charge states for each impurity and studied the dependence
on these charge states of the electronic properties and the structural relaxations. Our results are
compared with available data coming from PAC experiments and previous calculations, allowing us to
obtain a new insight on the role that metal impurities play in oxide semiconductors. It is clear from our results
that simple models can not describe the measured EFGs at impurities in oxides even approximately.