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Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization

MPS-Authors
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Casadei,  Marco
Theory, Fritz Haber Institute, Max Planck Society;
Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, 1348 Louvain-la-neuve, Belgium;

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Ren,  Xinguo
Theory, Fritz Haber Institute, Max Planck Society;
Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, Anhui 230026, China;

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Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;
COMP/Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto FI-00076, Finland;

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Rubio,  Angel
Theory, Fritz Haber Institute, Max Planck Society;
Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science & Department of Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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http://dx.doi.org/10.1103/PhysRevB.93.075153
(Publisher version)

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PhysRevB.93.075153.pdf
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Citation

Casadei, M., Ren, X., Rinke, P., Rubio, A., & Scheffler, M. (2016). Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization. Physical Review B, 93(7): 075153. doi:10.1103/PhysRevB.93.075153.


Cite as: https://hdl.handle.net/11858/00-001M-0000-002A-0B6F-D
Abstract
The long standing problem of the α−γ phase transition in cerium metal is approached by treating all electrons at the same quantum mechanical level, using both hybrid functionals (PBE0 and HSE06) and exact exchange plus correlation in the random-phase approximation (EX+cRPA). The exact-exchange contribution in PBE0 and HSE06 is crucial to produce two distinct solutions that can be associated with the α and γ phases. An analysis of the band structure and the electron density reveals a localization and delocalization behavior of the f electrons in the γ and α phases, respectively. However, a quantitative agreement with the extrapolated phase diagram to zero temperature is achieved only with EX+cRPA, based on the hybrid functional starting point. We predict that a pressure induced phase transition should exist at or close to T = 0 K. By adding entropic contributions we determine the pressure-temperature phase diagram, which is in reasonable agreement with experiment.