Article (Scientific journals)
First-principles study of the dielectric and dynamical properties of orthorhombic CaMnO3
Bhattacharjee, Satadeep; Bousquet, Eric; Ghosez, Philippe
2008In Journal of Physics: Condensed Matter, 20, p. 255229
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Abstract :
[en] The structural, dielectric and dynamical properties of the low temperature antiferromagnetic orthorhombic phase of CaMnO3 have been computed from first principles, using a density functional theory approach within the local spin density approximation. The theoretical structural parameters are in good agreement with experiment. The full set of zone-center phonons is reported, allowing new assignment of experimental Raman data and providing reference values for the interpretation of future infrared phonon measurements. It is shown that the static dielectric constant is very large and comparable in amplitude to that of isostructural CaTiO3. In contrast to the pseudocubic structure, it is also highly anisotropic. These features are discussed in relationship to the anomalous Born effective charges and the presence of low frequency polar modes.
Disciplines :
Physics
Author, co-author :
Bhattacharjee, Satadeep
Bousquet, Eric  ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Ghosez, Philippe  ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
First-principles study of the dielectric and dynamical properties of orthorhombic CaMnO3
Publication date :
2008
Journal title :
Journal of Physics: Condensed Matter
ISSN :
0953-8984
eISSN :
1361-648X
Publisher :
Institute of Physics, Bristol, United Kingdom
Volume :
20
Pages :
255229
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 02 December 2009

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