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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
It is part of: Physical Review B, 2004, vol. 70, núm. 23, p. 235104-1-235104-5
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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