Electrical conductivity in oxygen-deficient phases of transition metal oxides from first-principles calculations.

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Density-functional theory calculations, ab-initio molecular dynamics, and the Kubo-Greenwood formula are applied to predict electrical conductivity in Ta2Ox (0<U+2264>x<U+2264>5) as a function of composition, phase, and temperature, where additional focus is given to various oxidation states of the O monovacancy (VOn; n=0,1+,2+). Our calculations of DC conductivity at 300K agree well with experimental measurements taken on Ta2Ox thin films and bulk Ta2O5 powder-sintered pellets, although simulation accuracy can be improved for the most insulating, stoichiometric compositions. Our conductivity calculations and further interrogation of the O-deficient Ta2O5 electronic structure provide further theoretical basis to substantiate VO0 as a donor dopant in ... continued below

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57 p.

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Bondi, Robert James; Desjarlais, Michael Paul; Thompson, Aidan Patrick; Brennecka, Geoffrey L. & Marinella, Matthew September 1, 2013.

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This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 15 times . More information about this report can be viewed below.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
    Place of Publication: Albuquerque, New Mexico

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Description

Density-functional theory calculations, ab-initio molecular dynamics, and the Kubo-Greenwood formula are applied to predict electrical conductivity in Ta2Ox (0<U+2264>x<U+2264>5) as a function of composition, phase, and temperature, where additional focus is given to various oxidation states of the O monovacancy (VOn; n=0,1+,2+). Our calculations of DC conductivity at 300K agree well with experimental measurements taken on Ta2Ox thin films and bulk Ta2O5 powder-sintered pellets, although simulation accuracy can be improved for the most insulating, stoichiometric compositions. Our conductivity calculations and further interrogation of the O-deficient Ta2O5 electronic structure provide further theoretical basis to substantiate VO0 as a donor dopant in Ta2O5 and other metal oxides. Furthermore, this dopant-like behavior appears specific to neutral VO cases in both Ta2O5 and TiO2 and was not observed in other oxidation states. This suggests that reduction and oxidation reactions may effectively act as donor activation and deactivation mechanisms, respectively, for VO0 in transition metal oxides.

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57 p.

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  • Report No.: SAND2013-7956
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 1096251
  • Archival Resource Key: ark:/67531/metadc835870

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  • September 1, 2013

Added to The UNT Digital Library

  • May 19, 2016, 9:45 a.m.

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  • June 17, 2016, 7:53 p.m.

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Bondi, Robert James; Desjarlais, Michael Paul; Thompson, Aidan Patrick; Brennecka, Geoffrey L. & Marinella, Matthew. Electrical conductivity in oxygen-deficient phases of transition metal oxides from first-principles calculations., report, September 1, 2013; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc835870/: accessed September 20, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.