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

Результат исследований: Вклад в журналСтатьяНаучно-исследовательскаярецензирование

Язык оригиналаАнглийский
Номер статьиe00353
Число страниц9
ЖурналComputational Condensed Matter
Том18
DOI
СостояниеОпубликовано - 1 мар 2019

Отпечаток

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

Ключевые слова

    Предметные области ASJC Scopus

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

    Предметные области WoS

    • Физика, Конденсированных сред

    Цитировать

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    title = "Electronic structure and effective charges on atoms near anion point defects in uranium dioxide",
    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.}",
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    month = "3",
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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.

    В: Computational Condensed Matter, Том 18, e00353, 01.03.2019.

    Результат исследований: Вклад в журналСтатьяНаучно-исследовательскаярецензирование

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    AU - Gupta, Sanjeev K.

    PY - 2019/3/1

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    KW - Relativistic DFT calculations

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    KW - Charge compensation of anion point defects

    KW - MOLECULAR-DYNAMICS SIMULATION

    KW - in uranium dioxide

    KW - CLUSTERS

    KW - 1ST-PRINCIPLES

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    KW - EQUILIBRIUM

    KW - COMPUTER-SIMULATION

    KW - UO2

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