Electronic structure and effective charges on atoms near anion point defects in uranium dioxide

Mikhail V. Ryzhkov, Maxim A. Kovalenko, Anatolii Ya Kupryazhkin, Sanjeev K. Gupta

Research output: Contribution to journalArticleResearchpeer-review

Original languageEnglish
Article numbere00353
Number of pages9
JournalComputational Condensed Matter
Volume18
DOIs
Publication statusPublished - 1 Mar 2019

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Uranium dioxide
Point defects
dioxides
point defects
uranium
Electronic structure
Anions
Negative ions
electronic structure
anions
Atoms
Defects
defects
Oxygen vacancies
Carrier concentration
atoms
oxygen
Oxygen
Electronic density of states
Electronic states

Keywords

  • Charge compensation of anion point defects in uranium dioxide
  • Charge states of point defects
  • Relativistic DFT calculations
  • POTENTIALS
  • Charge compensation of anion point defects
  • MOLECULAR-DYNAMICS SIMULATION
  • in uranium dioxide
  • CLUSTERS
  • 1ST-PRINCIPLES
  • THERMAL-PROPERTIES
  • EQUILIBRIUM
  • COMPUTER-SIMULATION
  • UO2

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Science (miscellaneous)
  • Condensed Matter Physics
  • Materials Chemistry

WoS ResearchAreas Categories

  • Physics, Condensed Matter

Cite this

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keywords = "Charge compensation of anion point defects in uranium dioxide, Charge states of point defects, Relativistic DFT calculations, POTENTIALS, Charge compensation of anion point defects, MOLECULAR-DYNAMICS SIMULATION, in uranium dioxide, CLUSTERS, 1ST-PRINCIPLES, THERMAL-PROPERTIES, EQUILIBRIUM, COMPUTER-SIMULATION, UO2",
author = "Ryzhkov, {Mikhail V.} and Kovalenko, {Maxim A.} and Kupryazhkin, {Anatolii Ya} and Gupta, {Sanjeev K.}",
year = "2019",
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language = "English",
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journal = "Computational Condensed Matter",
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Electronic structure and effective charges on atoms near anion point defects in uranium dioxide. / Ryzhkov, Mikhail V.; Kovalenko, Maxim A.; Kupryazhkin, Anatolii Ya; Gupta, Sanjeev K.

In: Computational Condensed Matter, Vol. 18, e00353, 01.03.2019.

Research output: Contribution to journalArticleResearchpeer-review

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T1 - Electronic structure and effective charges on atoms near anion point defects in uranium dioxide

AU - Ryzhkov, Mikhail V.

AU - Kovalenko, Maxim A.

AU - Kupryazhkin, Anatolii Ya

AU - Gupta, Sanjeev K.

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SN - 2352-2143

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