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Influence of Atomic Vacancies on the Properties of Transition-Metal Oxides. I. Ti O x and V O x

Influence of Atomic Vacancies on the Properties of Transition-Metal Oxides. I. Ti O x and V O x After a brief review of the principal features associated with energy-band diagrams of ideal transition-metal monoxides having localized vs itinerant d electrons, modification of these diagrams is discussed for real crystals in the systems Ti O x and V O x , which have itinerant d electrons. Each of these systems contains approximately 16% spontaneous atomic vacancies, and physical arguments are presented for the influence of these vacancies on the one-electron energies for both ordered and disordered crystals. It is argued that isolated cation vacancies tend to trap two holes, and anion vacancies to trap two electrons. The character of these trap states can be described for ordered systems. Disordered vacancies appear to create energy bands having features similar to those found in amorphous materials. The rather striking physical properties of the V O x system can be qualitatively understood from physical arguments alone, as can the contrast between these properties and those found in Ti O x . http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Influence of Atomic Vacancies on the Properties of Transition-Metal Oxides. I. Ti O x and V O x

Physical Review B , Volume 5 (8) – Apr 15, 1972
11 pages

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Publisher
American Physical Society (APS)
Copyright
Copyright © 1972 The American Physical Society
ISSN
1095-3795
DOI
10.1103/PhysRevB.5.2764
Publisher site
See Article on Publisher Site

Abstract

After a brief review of the principal features associated with energy-band diagrams of ideal transition-metal monoxides having localized vs itinerant d electrons, modification of these diagrams is discussed for real crystals in the systems Ti O x and V O x , which have itinerant d electrons. Each of these systems contains approximately 16% spontaneous atomic vacancies, and physical arguments are presented for the influence of these vacancies on the one-electron energies for both ordered and disordered crystals. It is argued that isolated cation vacancies tend to trap two holes, and anion vacancies to trap two electrons. The character of these trap states can be described for ordered systems. Disordered vacancies appear to create energy bands having features similar to those found in amorphous materials. The rather striking physical properties of the V O x system can be qualitatively understood from physical arguments alone, as can the contrast between these properties and those found in Ti O x .

Journal

Physical Review BAmerican Physical Society (APS)

Published: Apr 15, 1972

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