Structure and lattice dynamics of Jahn-Teller crystal BiMnO3: ab initio calculation

23rd International Symposium on the Jahn-Teller Effect

Nazipov, D.^1 ; Nikiforov, A.^1 ; Gonchar, L.^1,2

Ural Federal University, 19 Mira St., Ekaterinburg, Russia^1

Ural State University of Railway Transport, 66 Kolmogorov St., Ekaterinburg, Russia^2

关键词: Ab initio calculations;    Ab initio study;    Antiferroelectric ordering;    Infrared and Raman spectra;    Isotopic substitution;    Jahn-Teller crystals;    Optical experiments;    Structure parameter;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/833/1/012006/pdf
DOI  :  10.1088/1742-6596/833/1/012006

来源: IOP

【 摘 要 】

In this work, ab initio study of crystal structure and phonon spectra of BiMnO3has been performed using density functional theory (DFT) with hybrid DFT/Hartree-Fock functionals in CRYSTAL14 code. Crystal structure parameters, infrared and Raman spectra of BiMnO3have been calculated for magnetic ordered monoclinic C2/c phase. Results are compared with existing experimental data. Our results are in agreement with last x-ray diffraction and optical experiments. Using isotopic substitution method ions involved in vibrations are determined. Calculated charge density maps show the antiferroelectric ordering of dipole moments of Bi3+.