Результаты исследований: Вклад в журнал › Статья › Рецензирование
Результаты исследований: Вклад в журнал › Статья › Рецензирование
}
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