Abstract
The structural, dielectric and dynamical properties of the low temperature antiferromagnetic orthorhombicphase of CaMnO3 have been computed from first principles, using a density functional theory approach withinthe local spin density approximation. The theoretical structural parameters are in goodagreement with experiment. The full set of zone-center phonons is reported, allowing newassignment of experimental Raman data and providing reference values for theinterpretation of future infrared phonon measurements. It is shown that the staticdielectric constant is very large and comparable in amplitude to that of isostructuralCaTiO3. In contrast to the pseudocubic structure, it is also highly anisotropic. These features arediscussed in relationship to the anomalous Born effective charges and the presence oflow frequency polar modes.
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