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

Abstract

In this work, ab initio study of crystal structure and phonon spectra of BiMnO3 has been performed using density functional theory (DFT) with hybrid DFT/Hartree-Fock functionals in CRYSTAL14 code. Crystal structure parameters, infrared and Raman spectra of BiMnO3 have 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+.