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PHASE STABILITY OF α-, γ-, AND ε-CE: DFT+DMFT STUDY. / Shorikov, A. O.; Streltsov, S. V.; Korotin, M. A. и др.
в: Письма в Журнал экспериментальной и теоретической физики, Том 102, № 9-10, 2015, стр. 701-704.

Результаты исследований: Вклад в журнал › Статья › Рецензирование

Harvard

Shorikov, AO, Streltsov, SV, Korotin, MA & Anisimov, VI 2015, 'PHASE STABILITY OF α-, γ-, AND ε-CE: DFT+DMFT STUDY', Письма в Журнал экспериментальной и теоретической физики, Том. 102, № 9-10, стр. 701-704.

APA

Shorikov, A. O., Streltsov, S. V., Korotin, M. A., & Anisimov, V. I. (2015). PHASE STABILITY OF α-, γ-, AND ε-CE: DFT+DMFT STUDY. Письма в Журнал экспериментальной и теоретической физики, 102(9-10), 701-704.

Vancouver

Shorikov AO, Streltsov SV, Korotin MA, Anisimov VI. PHASE STABILITY OF α-, γ-, AND ε-CE: DFT+DMFT STUDY. Письма в Журнал экспериментальной и теоретической физики. 2015;102(9-10):701-704.

Author

Shorikov, A. O. ; Streltsov, S. V. ; Korotin, M. A. и др. / PHASE STABILITY OF α-, γ-, AND ε-CE: DFT+DMFT STUDY. в: Письма в Журнал экспериментальной и теоретической физики. 2015 ; Том 102, № 9-10. стр. 701-704.

BibTeX

@article{0faa72ba6ea24bda9100828c34ed1157,
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",
language = "English",
volume = "102",
pages = "701--704",
journal = "Письма в Журнал экспериментальной и теоретической физики",
issn = "0370-274X",
publisher = "Издательство {"}Наука{"}",
number = "9-10",

}

RIS

TY - JOUR

T1 - PHASE STABILITY OF α-, γ-, AND ε-CE: DFT+DMFT STUDY

AU - Shorikov, A. O.

AU - Streltsov, S. V.

AU - Korotin, M. A.

AU - Anisimov, V. I.

PY - 2015

Y1 - 2015

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

M3 - Article

VL - 102

SP - 701

EP - 704

JO - Письма в Журнал экспериментальной и теоретической физики

JF - Письма в Журнал экспериментальной и теоретической физики

SN - 0370-274X

IS - 9-10

ER -

ID: 1891558