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

Graaf, Coen deSousa Romero, CarmenBroer, Ria2010-01-222010-01-2220040163-1829https://hdl.handle.net/2445/10817The 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.5 p.application/pdfeng(c) The American Physical Society, 2004Propietats magnètiquesEstructura electrònicaQuímica quànticaMagnetic propertiesElectronic structureQuantum chemistryAb initio study of the charge order and Zener polaron formation in half-doped manganitesinfo:eu-repo/semantics/article516913info:eu-repo/semantics/openAccess