Title:
|
Ab initio study of the charge order and Zener polaron formation in half-doped manganites
|
Author:
|
Graff, Cohen de; Sousa Romero, Carmen; Broer, R.
|
Other authors:
|
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. |
Subject(s):
|
-Propietats magnètiques -Estructura electrònica -Química quàntica -Magnetic properties -Electronic structure -Quantum chemistry |
Rights:
|
(c) The American Physical Society, 2004
|
Document type:
|
Article Article - Published version |
Published by:
|
The American Physical Society
|
Share:
|
|