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2004

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/10817

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

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http://dx.doi.org/10.1103/PhysRevB.70.235104

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.

Subject

Propietats magnètiques, Estructura electrònica, Química quàntica

Subject (English)

Magnetic properties, Electronic structure, Quantum chemistry

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Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

GRAAF, Coen de, SOUSA ROMERO, Carmen and BROER, Ria. Ab initio study of the charge order and Zener polaron formation in half-doped manganites. Physical Review B. 2004. Vol. 70, num. 23, pags. 235104-1-235104-5. ISSN 0163-1829. [consulted: 16 of August of 2026]. Available at: https://hdl.handle.net/2445/10817

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