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Эта публикация цитируется в 6 научных статьях (всего в 6 статьях)
КОНДЕНСИРОВАННОЕ СОСТОЯНИЕ
Phase stability of $\alpha$-, $\gamma$-, and $\varepsilon$-Ce: DFT+DMFT study
A. O. Shorikovab, S. V. Streltsovab, M. A. Korotinb, V. I. Anisimovba a Yeltsin Ural Federal University, 620002 Yekaterinburg, Russia
b Miheev Institute of Metal Physics UB of the RAS, 620137 Yekaterinburg, Russia
Аннотация:
We present the total energy calculation of $\alpha$-, $\gamma$-, $\varepsilon$-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 ($fcc$) structure agrees with experimental Ce-$\gamma$ cell volume. With temperature decrease energy minimum shifts toward $\alpha$ cell volume. Moreover, the DFT+DMFT total energy for body-centered tetragonal ($bct$) structure becomes smaller than for $fcc$ one with increase of pressure in agreement with experimental phase diagram. Importance of accounting of Coulomb correlation in the frame of DMFT is discussed.
Поступила в редакцию: 21.09.2015
Образец цитирования:
A. O. Shorikov, S. V. Streltsov, M. A. Korotin, V. I. Anisimov, “Phase stability of $\alpha$-, $\gamma$-, and $\varepsilon$-Ce: DFT+DMFT study”, Письма в ЖЭТФ, 102:9 (2015), 701–704; JETP Letters, 102:9 (2015), 616–619
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/jetpl4782 https://www.mathnet.ru/rus/jetpl/v102/i9/p701
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Страница аннотации: | 179 | PDF полного текста: | 31 | Список литературы: | 43 | Первая страница: | 12 |
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