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A-Site Distribution in La1−xSrxMnO3: a Computational Study

Published online by Cambridge University Press:  01 February 2011

Yun Hee Jang ,
François Gervais  and
Yves Lansac
Yun Hee Jang
Affiliation:
[email protected], Université François Rabelais, LEMA, Department of Physics, Parc de Grandmont, Tours, 37200, France
François Gervais
Affiliation:
[email protected], Université François Rabelais, LEMA, Department of Physics, Parc de Grandmont, Tours, 37200, France
Yves Lansac
Affiliation:
[email protected], Université François Rabelais, LEMA, Department of Physics, Parc de Grandmont, Tours, 37200, France
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Abstract

The possibility of an A-site (La3+/Sr2+) ordering in a colossal magnetoresistance manganite (CMR) La3/4Sr1/4MnO3 was explored using molecular dynamics (MD) simulations with a newly developed force field (FF) and quantum mechanics (QM) calculations on the structures obtained from MD. The calculated degrees of stabilization (enthalpy gain) of various patterns of A-site ordering are not significant enough to overcome the accompanying entropy loss, supporting the random A-site distribution in La3/4Sr1/4MnO3. This approach combining MD and QM as well as the versatile FF developed in this study should be useful to investigate the structures and functions of magnetic tunnel junction devices involving mixed-valence manganites.

Keywords

oxidenanostructuresimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1074: Symposium I – Synthesis and Metrology of Nanoscale Oxides and Thin Films , 2008 , 1074-I02-10
Copyright
Copyright © Materials Research Society 2008

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