2007/12/31 by Satadeep Bhattacharjee, Éric Bousquet, Eric Bousquet +1 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Amplitude #Anisotropy #Antiferromagnetism #Chemistry #Condensed matter physics #Crystal structure #Crystallography #Dielectric #Diffraction #Isostructural #Magnetic and transport properties of perovskites and related materials #Materials science #Multiferroics and related materials #Orthorhombic crystal system #Phase (matter) #Phonon #Physics #Polar #Quantum mechanics #Raman spectroscopy #cond-mat.mtrl-sci
paper · pdf · doi:10.1088/0953-8984/20/25/255229
Sumbitted to Phys. Rev. B
arxiv created 2008/02/01 · openalex publication_date 2008/05/22 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The structural, dielectric and dynamical properties of the low temperature antiferromagnetic orthorhombic phase of CaMnO 3 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 CaTiO 3 . 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.