The Experts below are selected from a list of 279 Experts worldwide ranked by ideXlab platform
Thomas O. Mason - One of the best experts on this subject based on the ideXlab platform.
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Defect Structures of tin doped indium oxide
Journal of the American Ceramic Society, 2003Co-Authors: Oliver Warschkow, Donald E Ellis, G. B. Gonzalez, Thomas O. MasonAbstract:Defect Structures associated with tin doping of indium oxide, an optically transparent conductor, have been characterized by atomistic simulations and first-principles density functional calculations. A comprehensive survey of Defect clusters containing up to three tin dopants in the first and second cationic coordination shells of an oxygen interstitial has been conducted. The analysis of energetically favorable Defects gives insights into the role and nature of Defect clusters in the material. In particular, the origins of the experimentally postulated b-site preference of tin dopants have been examined. Our results show that b-site preference occurs only in Defect clusters with oxygen interstitials and is not intrinsic to dopants. In contrast, in nearest coordination to an interstitial, a strong d-site preference is found. Density functional calculations in the discrete variational-embedded cluster approximation have been conducted on selected Defect Structures to illuminate the effect of clustering on partial atomic charges, bond-orders, and 119 Sn Mossbauer parameters.
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Defect Structures of Tin‐Doped Indium Oxide
Journal of the American Ceramic Society, 2003Co-Authors: Oliver Warschkow, Donald E Ellis, G. B. Gonzalez, Thomas O. MasonAbstract:Defect Structures associated with tin doping of indium oxide, an optically transparent conductor, have been characterized by atomistic simulations and first-principles density functional calculations. A comprehensive survey of Defect clusters containing up to three tin dopants in the first and second cationic coordination shells of an oxygen interstitial has been conducted. The analysis of energetically favorable Defects gives insights into the role and nature of Defect clusters in the material. In particular, the origins of the experimentally postulated b-site preference of tin dopants have been examined. Our results show that b-site preference occurs only in Defect clusters with oxygen interstitials and is not intrinsic to dopants. In contrast, in nearest coordination to an interstitial, a strong d-site preference is found. Density functional calculations in the discrete variational-embedded cluster approximation have been conducted on selected Defect Structures to illuminate the effect of clustering on partial atomic charges, bond-orders, and 119 Sn Mossbauer parameters.
Oliver Warschkow - One of the best experts on this subject based on the ideXlab platform.
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Defect Structures of tin doped indium oxide
Journal of the American Ceramic Society, 2003Co-Authors: Oliver Warschkow, Donald E Ellis, G. B. Gonzalez, Thomas O. MasonAbstract:Defect Structures associated with tin doping of indium oxide, an optically transparent conductor, have been characterized by atomistic simulations and first-principles density functional calculations. A comprehensive survey of Defect clusters containing up to three tin dopants in the first and second cationic coordination shells of an oxygen interstitial has been conducted. The analysis of energetically favorable Defects gives insights into the role and nature of Defect clusters in the material. In particular, the origins of the experimentally postulated b-site preference of tin dopants have been examined. Our results show that b-site preference occurs only in Defect clusters with oxygen interstitials and is not intrinsic to dopants. In contrast, in nearest coordination to an interstitial, a strong d-site preference is found. Density functional calculations in the discrete variational-embedded cluster approximation have been conducted on selected Defect Structures to illuminate the effect of clustering on partial atomic charges, bond-orders, and 119 Sn Mossbauer parameters.
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Defect Structures of Tin‐Doped Indium Oxide
Journal of the American Ceramic Society, 2003Co-Authors: Oliver Warschkow, Donald E Ellis, G. B. Gonzalez, Thomas O. MasonAbstract:Defect Structures associated with tin doping of indium oxide, an optically transparent conductor, have been characterized by atomistic simulations and first-principles density functional calculations. A comprehensive survey of Defect clusters containing up to three tin dopants in the first and second cationic coordination shells of an oxygen interstitial has been conducted. The analysis of energetically favorable Defects gives insights into the role and nature of Defect clusters in the material. In particular, the origins of the experimentally postulated b-site preference of tin dopants have been examined. Our results show that b-site preference occurs only in Defect clusters with oxygen interstitials and is not intrinsic to dopants. In contrast, in nearest coordination to an interstitial, a strong d-site preference is found. Density functional calculations in the discrete variational-embedded cluster approximation have been conducted on selected Defect Structures to illuminate the effect of clustering on partial atomic charges, bond-orders, and 119 Sn Mossbauer parameters.
Bei-jun Zhao - One of the best experts on this subject based on the ideXlab platform.
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EPR parameter g factors and Defect Structures for Ni+ ions in CuGaSe2 semiconductor
Solid State Communications, 2010Co-Authors: Shun-ru Zhang, Bei-jun ZhaoAbstract:Abstract By using high-order perturbation formulas based on the two-spin–orbit (two-SO) coupling parameter mechanism and the superposition model, the g factors g and g ⊥ are calculated for Ni + ions (3d9) in a tetragonal tetrahedral crystal. By comparing the theoretical predictions with the g i values measured by electron paramagnetic resonance (EPR), the Defect Structures described by the anion position parameter μ , the angle θ and the tilting angle τ are estimated for the Ni + centers in CuGaSe 2 . The results indicate that the g factors of Ni + centers can be reasonably explained on the basis of the Defect model.
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EPR parameter g factors and Defect Structures for Ni+ ions in CuGaSe2 semiconductor
Solid State Communications, 2010Co-Authors: Shun-ru Zhang, Bei-jun ZhaoAbstract:Abstract By using high-order perturbation formulas based on the two-spin–orbit (two-SO) coupling parameter mechanism and the superposition model, the g factors g and g ⊥ are calculated for Ni + ions (3d9) in a tetragonal tetrahedral crystal. By comparing the theoretical predictions with the g i values measured by electron paramagnetic resonance (EPR), the Defect Structures described by the anion position parameter μ , the angle θ and the tilting angle τ are estimated for the Ni + centers in CuGaSe 2 . The results indicate that the g factors of Ni + centers can be reasonably explained on the basis of the Defect model.
G. B. Gonzalez - One of the best experts on this subject based on the ideXlab platform.
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Defect Structures of tin doped indium oxide
Journal of the American Ceramic Society, 2003Co-Authors: Oliver Warschkow, Donald E Ellis, G. B. Gonzalez, Thomas O. MasonAbstract:Defect Structures associated with tin doping of indium oxide, an optically transparent conductor, have been characterized by atomistic simulations and first-principles density functional calculations. A comprehensive survey of Defect clusters containing up to three tin dopants in the first and second cationic coordination shells of an oxygen interstitial has been conducted. The analysis of energetically favorable Defects gives insights into the role and nature of Defect clusters in the material. In particular, the origins of the experimentally postulated b-site preference of tin dopants have been examined. Our results show that b-site preference occurs only in Defect clusters with oxygen interstitials and is not intrinsic to dopants. In contrast, in nearest coordination to an interstitial, a strong d-site preference is found. Density functional calculations in the discrete variational-embedded cluster approximation have been conducted on selected Defect Structures to illuminate the effect of clustering on partial atomic charges, bond-orders, and 119 Sn Mossbauer parameters.
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Defect Structures of Tin‐Doped Indium Oxide
Journal of the American Ceramic Society, 2003Co-Authors: Oliver Warschkow, Donald E Ellis, G. B. Gonzalez, Thomas O. MasonAbstract:Defect Structures associated with tin doping of indium oxide, an optically transparent conductor, have been characterized by atomistic simulations and first-principles density functional calculations. A comprehensive survey of Defect clusters containing up to three tin dopants in the first and second cationic coordination shells of an oxygen interstitial has been conducted. The analysis of energetically favorable Defects gives insights into the role and nature of Defect clusters in the material. In particular, the origins of the experimentally postulated b-site preference of tin dopants have been examined. Our results show that b-site preference occurs only in Defect clusters with oxygen interstitials and is not intrinsic to dopants. In contrast, in nearest coordination to an interstitial, a strong d-site preference is found. Density functional calculations in the discrete variational-embedded cluster approximation have been conducted on selected Defect Structures to illuminate the effect of clustering on partial atomic charges, bond-orders, and 119 Sn Mossbauer parameters.
Donald E Ellis - One of the best experts on this subject based on the ideXlab platform.
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Defect Structures of tin doped indium oxide
Journal of the American Ceramic Society, 2003Co-Authors: Oliver Warschkow, Donald E Ellis, G. B. Gonzalez, Thomas O. MasonAbstract:Defect Structures associated with tin doping of indium oxide, an optically transparent conductor, have been characterized by atomistic simulations and first-principles density functional calculations. A comprehensive survey of Defect clusters containing up to three tin dopants in the first and second cationic coordination shells of an oxygen interstitial has been conducted. The analysis of energetically favorable Defects gives insights into the role and nature of Defect clusters in the material. In particular, the origins of the experimentally postulated b-site preference of tin dopants have been examined. Our results show that b-site preference occurs only in Defect clusters with oxygen interstitials and is not intrinsic to dopants. In contrast, in nearest coordination to an interstitial, a strong d-site preference is found. Density functional calculations in the discrete variational-embedded cluster approximation have been conducted on selected Defect Structures to illuminate the effect of clustering on partial atomic charges, bond-orders, and 119 Sn Mossbauer parameters.
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Defect Structures of Tin‐Doped Indium Oxide
Journal of the American Ceramic Society, 2003Co-Authors: Oliver Warschkow, Donald E Ellis, G. B. Gonzalez, Thomas O. MasonAbstract:Defect Structures associated with tin doping of indium oxide, an optically transparent conductor, have been characterized by atomistic simulations and first-principles density functional calculations. A comprehensive survey of Defect clusters containing up to three tin dopants in the first and second cationic coordination shells of an oxygen interstitial has been conducted. The analysis of energetically favorable Defects gives insights into the role and nature of Defect clusters in the material. In particular, the origins of the experimentally postulated b-site preference of tin dopants have been examined. Our results show that b-site preference occurs only in Defect clusters with oxygen interstitials and is not intrinsic to dopants. In contrast, in nearest coordination to an interstitial, a strong d-site preference is found. Density functional calculations in the discrete variational-embedded cluster approximation have been conducted on selected Defect Structures to illuminate the effect of clustering on partial atomic charges, bond-orders, and 119 Sn Mossbauer parameters.
