First-principles investigation of A-B intersite charge transfer and correlated electrical and magnetic properties in BiCu3Fe4O12
Copyright © 2010 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 32(2011), 7 vom: 01. Mai, Seite 1235-40 |
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| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2011
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Copper 789U1901C5 Iron E1UOL152H7 Oxygen S88TT14065 Bismuth U015TT5I8H |
| Zusammenfassung: | Copyright © 2010 Wiley Periodicals, Inc. First-principles calculations using the augmented plane wave plus local orbitals method, as implemented in the WIEN2K code, have been carried out to study the A-B intersite charge transfer and the correlated electrical and magnetic properties of the perovskite BiCu(3)Fe(4)O(12), especially as regards the charge transfer. The results indicate that the charge transfer between A-site Cu and B-site Fe is by way of O 2p orbitals, and during this process orbital hybridization plays an important role. More importantly, the charge transfer is of 3d(9) + 4d(5)L(0.75) →3d(9)L + 4d(5) type (here L denotes an oxygen hole or a ligand hole). During this process, the magnetic interaction experiences a transition from Cu-Fe ferrimagnetic coupling to G-type antiferromagnetic coupling within B-site Fe with paramagnetic Cu(3+). As to electrical property, it undergoes a metal to insulator transition. All our calculated results are consistent with the available experimental results |
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| Beschreibung: | Date Completed 05.07.2011 Date Revised 21.11.2013 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21704 |