Please use this identifier to cite or link to this item:
https://hdl.handle.net/2445/10817
Title: | Ab initio study of the charge order and Zener polaron formation in half-doped manganites |
Author: | Graaf, Coen de Sousa Romero, Carmen Broer, Ria |
Keywords: | Propietats magnètiques Estructura electrònica Química quàntica Magnetic properties Electronic structure Quantum chemistry |
Issue Date: | 2004 |
Publisher: | The American Physical Society |
Abstract: | The character of the electronic ground state of La0.5Ca0.5MnO3 has been addressed with quantum chemical calculations on large embedded clusters. We find a charge ordered state for the crystal structure reported by Radaelli et al. [Phys. Rev. B 55, 3015 (1997)] and Zener polaron formation in the crystal structure with equivalent Mn sites proposed by Daoud-Aladine et al. [Phys. Rev. Lett. 89, 097205 (2002)]. Important O to Mn charge transfer effects are observed for the Zener polaron. |
Note: | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.70.235104 |
It is part of: | Physical Review B, 2004, vol. 70, núm. 23, p. 235104-1-235104-5 |
URI: | https://hdl.handle.net/2445/10817 |
Related resource: | http://dx.doi.org/10.1103/PhysRevB.70.235104 |
ISSN: | 0163-1829 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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