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PBE+U calculations of the Jahn-Teller effect in PrO.sub.2./sub..
- 1.0306499 - FZÚ 2008 RIV US eng J - Journal Article
Tran, F. - Schweifer, J. - Blaha, P. - Schwarz, K. - Novák, Pavel
PBE+U calculations of the Jahn-Teller effect in PrO2.
[PBE+U výpočty Jahnova-Tellerova efektu v PrO2.]
Physical Review. B. Roč. 77, č. 8 (2008), 085123/1-085123/9. ISSN 1098-0121
Grant - others:Grid project(AT) WP A-7
Institutional research plan: CEZ:AV0Z10100521
Keywords : Jahn-Teller effect * density functional theory * praseodymium dioxide
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.322, year: 2008
Jahn-Teller effect in PrO2 has been studied using density functional theory with the PBE+U functional. Various possible distortions were suggested. The most likely distorted structure has the lowest total energy and calculated magnitude of the distortion as well as electronic and magnetic properties are in very good agreement with the experiment.
S použitím teorie funcionálu hustoty s PBE+U funkcionálem byl studován Jahnův-Tellerův efekt v PrO2. Byla provedena analýza několika možných deformovaných struktur a byla nalezana nejpravděpodobnější z nich. Tato struktura má nejnižší energii a velikost deformace jakož i vypočtené elektronové a magnetické vlastnosti jsou ve shodě s experimentem.
Permanent Link: http://hdl.handle.net/11104/0159507
Number of the records: 1