Ab initio study of the charge order and Zener polaron formation in half-doped manganites

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Título:	Ab initio study of the charge order and Zener polaron formation in half-doped manganites
Autor/a:	Graff, Cohen de; Sousa Romero, Carmen; Broer, R.
Otros autores:	Universitat de Barcelona
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.
Materia(s):	-Propietats magnètiques -Estructura electrònica -Química quàntica -Magnetic properties -Electronic structure -Quantum chemistry
Derechos:	(c) The American Physical Society, 2004
Tipo de documento:	Artículo Artículo - Versión publicada
Editor:	The American Physical Society
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Rudavskyi, Andrii; Sousa Romero, Carmen; Graaf, Cohen de; Havenith, Remco W. A.; Broer, R.

Aramburu, J. A.; Moreno Sereno, Mauricio; Cabria, I.; Barriuso, M. T.; Sousa Romero, Carmen; Graff, Cohen de; Illas i Riera, Francesc

Sousa Romero, Carmen; Graff, Cohen de; Illas i Riera, Francesc; Barriuso, M. T.; Aramburu, J. A.; Moreno Sereno, Mauricio

Graff, Cohen de; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Iglesias, Òscar; Labarta, Amílcar

Graff, Cohen de; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Martin, Richard L.

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