English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

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

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.

Item is

Files

show Files
hide Files
:
PhysRevLett.109.146402.pdf (Publisher version), 308KB
Name:
PhysRevLett.109.146402.pdf
Description:
-
OA-Status:
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2012
Copyright Info:
APS

Locators

show

Creators

show
hide
 Creators:
Casadei, Marco1, Author           
Ren, Xinguo1, Author           
Rinke, Patrick1, Author           
Rubio, Angel1, 2, Author           
Scheffler, Matthias1, Author           
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de F, ou_persistent22              

Content

show
hide
Free keywords: -
 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.

Details

show
hide
Language(s): eng - English
 Dates: 2012-07-172012-10-042012-10-04
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevLett.109.146402
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Physical Review Letters
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, N.Y., etc. : American Physical Society.
Pages: - Volume / Issue: 109 (14) Sequence Number: 146402 Start / End Page: - Identifier: ISSN: 0031-9007
CoNE: https://pure.mpg.de/cone/journals/resource/954925433406_1