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

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.

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PhysRevB.93.075153-1.pdf (Verlagsversion), 3MB
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Casadei, Marco1, 2, Autor           
Ren, Xinguo1, 3, Autor           
Rinke, Patrick1, 4, Autor           
Rubio, Angel1, 5, 6, Autor           
Scheffler, Matthias1, Autor           
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, 1348 Louvain-la-neuve, Belgium, ou_persistent22              
3Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, Anhui 230026, China, ou_persistent22              
4COMP/Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto FI-00076, Finland, ou_persistent22              
5Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2074320              
6Center for Free-Electron Laser Science & Department of Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany, ou_persistent22              

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 Zusammenfassung: 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=0K. By adding entropic contributions we determine the pressure-temperature phase diagram, which is in reasonable agreement with experiment.

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 Datum: 2016-02-052015-07-222016-02-292016-02
 Publikationsstatus: Erschienen
 Seiten: 22
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1103/PhysRevB.93.075153
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Projektname : CRONOS - Time dynamics and ContROl in naNOStructures for magnetic recording and energy applications
Grant ID : 609203
Förderprogramm : Funding Programme 7 (FP7)
Förderorganisation : European Commission (EC)

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Titel: Physical Review B
  Kurztitel : Phys. Rev. B
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Woodbury, NY : American Physical Society
Seiten: 22 Band / Heft: 93 (7) Artikelnummer: 075153 Start- / Endseite: - Identifikator: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008