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Density-Functional Theory for f-Electron Systems: The α-γ Phase Transition in Cerium

MPS-Authors
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Casadei,  Marco
Theory, Fritz Haber Institute, Max Planck Society;

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Ren,  Xinguo
Theory, Fritz Haber Institute, Max Planck Society;

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Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;

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Rubio,  Angel
Theory, Fritz Haber Institute, Max Planck Society;
Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de F;

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

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PhysRevLett.109.146402.pdf
(Publisher version), 308KB

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Citation

Casadei, M., Ren, X., Rinke, P., Rubio, A., & Scheffler, M. (2012). Density-Functional Theory for f-Electron Systems: The α-γ Phase Transition in Cerium. Physical Review Letters, 109(14): 146402. doi:10.1103/PhysRevLett.109.146402.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0010-1A4D-8
Abstract
The isostructural α-γ phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid functional and the exact-exchange plus correlation in the random-phase approximation [(EX+cRPA)@PBE0] approach. We show that the Hartree-Fock exchange part of the hybrid functional gives rise to two distinct solutions at zero temperature that can be associated with the α and γ phases of cerium. However, despite the relatively good structural and magnetic properties, PBE0 predicts the γ phase to be the stable phase at ambient pressure and zero temperature, in contradiction with low temperature experiments. EX+cRPA reverses the energetic ordering, which emphasizes the importance of correlation for rare-earth systems.