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231224s2012 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.22976
|2 doi
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|a pubmed24n0723.xml
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|a (DE-627)NLM216879523
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|a (NLM)22488448
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|a DE-627
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|a eng
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|a Lv, Shuhui
|e verfasserin
|4 aut
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|a Insulator-metal transition driven by pressure and B-site disorder in double perovskite La2CoMnO6
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|c 2012
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|a Text
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|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 30.06.2015
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|a Date Revised 01.05.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2012 Wiley Periodicals, Inc.
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|a The ground state of double perovskite oxide La2CoMnO6 (LCMO) and how it is influenced by external pressure and antisite disorder are investigated systematically by first-principles calculations. We find, on the consideration of both the electron correlation and spin-orbital coupling effect, that the LCMO takes on insulating nature, yet is transformed to half metallicity once the external pressure is introduced. Such tuning is accompanied by a spin-state transition of Co(2+) from the high-spin state (t(5)2ge(2)g) to low-spin state (t(6)2ge(1)g) because of the enhancement of crystal-field splitting under pressure. Using mean-field approximation theory, Curie temperature of LCMO with Co(2+) being in low-spin state is predicted to be higher than that in high-spin state, which is attributed to the enhanced ferromagnetic double exchange interaction arising from the shrinkage of Co-O and Mn-O bonds as well as to the increase in bond angle of Co-OMn under pressure. We also find that antisite disorder in LCMO enables such transition from insulating to half-metallic state as well, which is associated with the spin-state transition of antisite Co from high to low state. It is proposed that the substitution of La(3+) for the rare-earth (RE) ions with smaller ionic radii could open up an avenue to induce a spin-state transition of Co, rendering thereby the RE2CoMnO6 a promising half-metallic material
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|a Journal Article
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|a La2CoMnO6
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|a double perovskite
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|a first‐principles calculation
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|a insulator–metal transition
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|a spin state
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|a Liu, Xiaojuan
|e verfasserin
|4 aut
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|a Li, Hongping
|e verfasserin
|4 aut
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|a Han, Lin
|e verfasserin
|4 aut
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|a Wang, Zhongchang
|e verfasserin
|4 aut
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|a Meng, Jian
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 33(2012), 16 vom: 15. Juni, Seite 1433-9
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:33
|g year:2012
|g number:16
|g day:15
|g month:06
|g pages:1433-9
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|u http://dx.doi.org/10.1002/jcc.22976
|3 Volltext
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