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Structure-property relationships in ...

Stoltzfus, Matthew W.

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Structure-property relationships in solid state materials: A computational approach emphasizing chemical bonding.

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Structure-property relationships in solid state materials: A computational approach emphasizing chemical bonding./
作者:	Stoltzfus, Matthew W.
面頁冊數:	227 p.
附註:	Adviser: Patrick M. Woodward.
Contained By:	Dissertation Abstracts International68-09B.
標題:	Chemistry, Inorganic. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3279827
ISBN:	9780549239451

Structure-property relationships in solid state materials: A computational approach emphasizing chemical bonding.
Stoltzfus, Matthew W.

Structure-property relationships in solid state materials: A computational approach emphasizing chemical bonding. - 227 p.

Adviser: Patrick M. Woodward.

Thesis (Ph.D.)--The Ohio State University, 2007.

Density functional theory (DFT) calculations were performed to investigate the orbital interactions responsible for stereoactive lone pair distortions in ternary metal oxides. The calculations revealed that the stereoactivity of the lone pair is dependant upon the strength of interaction between the A-cation and the surrounding oxygen ligands. The resulting second order Jahn-Teller distortions are dependant upon the interactions and relative energies of the cation s, cation p, and oxygen p orbitals near the Fermi-level. The calculations also reveal fundamental differences in the orbital interactions responsible for the stereoactivity in Sn2+, Pb2+, and Bi3+ containing compounds.

ISBN: 9780549239451Subjects--Topical Terms:

517253
Chemistry, Inorganic.

Structure-property relationships in solid state materials: A computational approach emphasizing chemical bonding.
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245 1 0 $a Structure-property relationships in solid state materials: A computational approach emphasizing chemical bonding.
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500 $a Source: Dissertation Abstracts International, Volume: 68-09, Section: B, page: 5951.
502 $a Thesis (Ph.D.)--The Ohio State University, 2007.
520 $a Density functional theory (DFT) calculations were performed to investigate the orbital interactions responsible for stereoactive lone pair distortions in ternary metal oxides. The calculations revealed that the stereoactivity of the lone pair is dependant upon the strength of interaction between the A-cation and the surrounding oxygen ligands. The resulting second order Jahn-Teller distortions are dependant upon the interactions and relative energies of the cation s, cation p, and oxygen p orbitals near the Fermi-level. The calculations also reveal fundamental differences in the orbital interactions responsible for the stereoactivity in Sn2+, Pb2+, and Bi3+ containing compounds.
520 $a Ternary metal oxides involving Sr2+, Pb2+, and Ag+ were also analyzed using DFT in order to evaluate the impact each cation plays on the band gap. Pb2+ and Ag + effectively reduce the band gap relative to Sr2+ by introducing electronically active states in close proximity to the valence band and conduction band edges.
520 $a DFT calculations were performed on nine structural models of BaTaO 2N, SrTaO2N, and CaTaO2N revealing several similarities and differences in the local structure of each material. The calculations predict several trends: (i) a local cis configuration is more stable than a trans configuration, (ii) models involving a Ta5+ displacement are more stable than models in which the Ta5+ position is constrained to retain the inversion center of the undistorted octahedron, and (iii) the tendency for octahedral tilting increases from BaTaO2N → SrTaO2N → CaTaO2N.
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