PHASE STABILITY OF α-, γ-, AND ε-CE: DFT+DMFT STUDY

Результат исследований: Вклад в журналСтатьяНаучно-исследовательскаярецензирование

Аннотация

We present the total energy calculation of α-, γ-, ε-Ce phases in the frame of GGA, GGA+U, and DFT+DMFT methods. It was shown that taken into account of Coulomb correlations in the frame of dynamical mean-field theory allows to reproduce the phase diagram of Ce in correct way. Equilibrium volume calculated within the DFT+DMFT method for face-centered cubic (f cc) structure agrees with experimental Ce-γ cell volume. With temperature decrease energy minimum shifts toward a cell volume. Moreover, the DFT+DMFT total energy for body-centered tetragonal (bet) structure becomes smaller than for fee one with increase of pressure in agreement with experimental phase diagram. Importance of accounting of Coulomb correlation in the frame of DMFT is discussed.
Язык оригиналаАнглийский
Страницы (с-по)701-704
Число страниц4
ЖурналПисьма в Журнал экспериментальной и теоретической физики
Том102
Номер выпуска9-10
СостояниеОпубликовано - 2015

Отпечаток

phase diagrams
cells
energy
shift
temperature

ГРНТИ

  • 29.00.00 ФИЗИКА

Уровень публикации

  • Перечень ВАК

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title = "PHASE STABILITY OF α-, γ-, AND ε-CE: DFT+DMFT STUDY",
abstract = "We present the total energy calculation of α-, γ-, ε-Ce phases in the frame of GGA, GGA+U, and DFT+DMFT methods. It was shown that taken into account of Coulomb correlations in the frame of dynamical mean-field theory allows to reproduce the phase diagram of Ce in correct way. Equilibrium volume calculated within the DFT+DMFT method for face-centered cubic (f cc) structure agrees with experimental Ce-γ cell volume. With temperature decrease energy minimum shifts toward a cell volume. Moreover, the DFT+DMFT total energy for body-centered tetragonal (bet) structure becomes smaller than for fee one with increase of pressure in agreement with experimental phase diagram. Importance of accounting of Coulomb correlation in the frame of DMFT is discussed.",
author = "Shorikov, {A. O.} and Streltsov, {S. V.} and Korotin, {M. A.} and Anisimov, {V. I.}",
year = "2015",
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PHASE STABILITY OF α-, γ-, AND ε-CE: DFT+DMFT STUDY. / Shorikov, A. O.; Streltsov, S. V.; Korotin, M. A.; Anisimov, V. I.

В: Письма в Журнал экспериментальной и теоретической физики, Том 102, № 9-10, 2015, стр. 701-704.

Результат исследований: Вклад в журналСтатьяНаучно-исследовательскаярецензирование

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AU - Shorikov, A. O.

AU - Streltsov, S. V.

AU - Korotin, M. A.

AU - Anisimov, V. I.

PY - 2015

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N2 - We present the total energy calculation of α-, γ-, ε-Ce phases in the frame of GGA, GGA+U, and DFT+DMFT methods. It was shown that taken into account of Coulomb correlations in the frame of dynamical mean-field theory allows to reproduce the phase diagram of Ce in correct way. Equilibrium volume calculated within the DFT+DMFT method for face-centered cubic (f cc) structure agrees with experimental Ce-γ cell volume. With temperature decrease energy minimum shifts toward a cell volume. Moreover, the DFT+DMFT total energy for body-centered tetragonal (bet) structure becomes smaller than for fee one with increase of pressure in agreement with experimental phase diagram. Importance of accounting of Coulomb correlation in the frame of DMFT is discussed.

AB - We present the total energy calculation of α-, γ-, ε-Ce phases in the frame of GGA, GGA+U, and DFT+DMFT methods. It was shown that taken into account of Coulomb correlations in the frame of dynamical mean-field theory allows to reproduce the phase diagram of Ce in correct way. Equilibrium volume calculated within the DFT+DMFT method for face-centered cubic (f cc) structure agrees with experimental Ce-γ cell volume. With temperature decrease energy minimum shifts toward a cell volume. Moreover, the DFT+DMFT total energy for body-centered tetragonal (bet) structure becomes smaller than for fee one with increase of pressure in agreement with experimental phase diagram. Importance of accounting of Coulomb correlation in the frame of DMFT is discussed.

UR - https://elibrary.ru/item.asp?id=25021516

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JO - Письма в Журнал экспериментальной и теоретической физики

JF - Письма в Журнал экспериментальной и теоретической физики

SN - 0370-274X

IS - 9-10

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