The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments

@article{Errico2004TheRO,
  title={The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments},
  author={L. A. Errico and Gabriel Fabricius and Mario Renter{\'i}a},
  journal={Physica Status Solidi B-basic Solid State Physics},
  year={2004},
  volume={241},
  pages={2394-2398}
}
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: TiO 2 , SnO 2 , and In 2 O 3 . 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… 
6 Citations
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References

SHOWING 1-10 OF 13 REFERENCES
Metal impurities in an oxide: Ab initiostudy of electronic and structural properties of Cd in rutileTiO2
In this work we undertake the problem of a transition metal impurity in an oxide. We present an ab initio study of the relaxations introduced in ${\mathrm{TiO}}_{2}$ when a Cd impurity
Anisotropic relaxations introduced by Cd impurities in rutile TiO(2): first-principles calculations and experimental Support.
We present an ab initio study of the relaxations introduced in TiO (2) when a Cd impurity substitutes a Ti atom and an experimental test of this calculation by a perturbed-angular-correlation (PAC)
FP-LAPW Calculations of the EFG at Cd Impurities in Rutile SnO2
We report an ab initio study of the electric-field gradient (EFG) at Cd impurities located at the cation site in the semiconductor SnO2(rutile phase). The study was performed with the WIEN97
PAC-studies of Sn-doped In2O3: electronic defect relaxation following the 111In(EC)111Cd-decay
Perturbed γ-angular correlation measurements as function of the measuring temperature and the Sn-content have been performed in Sn-doped cubic In2O3 using 111In(EC)111Cd and 111mCd probes. By
The unusual temperature dependence of the electric field gradient at titanium sites in rutile (TiO2)
47Ti and 49Ti NMR measurements were performed in single-crystal rutile between 150 and 1500 K. The NMR spectrum is due to second-order quadrupole-perturbed central transitions (m=1/2 to -1/2) and
Hyperfine interactions of 111Cd in TiO2 (Rutile) studied by perturbed angular correlations
The time-differential perturbed an angular correlation for 111 Cd nuclei has been measured after 111 In implantation into polycrystalline TiO 2 . The observed perturbation functions are characterized
Refinement of atomic positions in bixbyite oxides using perturbed angular correlation spectroscopy. Erratum
In a number of isostructural sesquioxides M 2 O 3 (M=Sc, In, Y, Yb, Dy, Ho, Sm, Gd) with the bixbyite structure the electric field gradients at substitutional 111 Cd nuclei show a regular and smooth
Hyperfine interactions of 111In-implanted tin oxide thin films
Thin Sn-O films were prepared by thermal evaporation of high-purity tin in a low-pressure oxygen atmosphere. The films were monitored by conversion electron Mossbauer spectroscopy (CEMS). Radioactive
Precision PAC measurements in Er2O3 and Ho2O3 single crystals and structure refinement
The structure of C-form Ho2O3 and Er2O3 single crystals and powder samples was investigated by the electric quadrupole hyperfine interaction of111In(EC)111Cd probe ions using the perturbed γ-γ
Structural Studies of Rutile-Type Metal Dioxides
The structures of the four metal dioxides GeO2, SnO2, RuO2 and IrO2 (germanium, tin, ruthenium and iridium dioxides, respectively) have been redetermined by Rietveld refinement from neutron
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