Reference : First-principles study of the dielectric and dynamical properties of orthorhombic CaMnO3
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/31113
First-principles study of the dielectric and dynamical properties of orthorhombic CaMnO3
English
Bhattacharjee, Satadeep [> > > >]
Bousquet, Eric mailto [Université de Liège - ULiège > Département de physique > Physique théorique des matériaux >]
Ghosez, Philippe mailto [Université de Liège - ULiège > Département de physique > Physique théorique des matériaux >]
2008
Journal of Physics: Condensed Matter
Institute of Physics
20
255229
Yes (verified by ORBi)
International
0953-8984
1361-648X
Bristol
United Kingdom
[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.
Researchers ; Professionals
http://hdl.handle.net/2268/31113
10.1088/0953-8984/20/25/255229

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