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

Autor:	D Nazipov, L Gonchar, A. E. Nikiforov
Rok vydání:	2017
Předmět:	History Materials science Jahn–Teller effect Ab initio Charge density Crystal structure Molecular physics Computer Science Applications Education Crystal Condensed Matter::Materials Science Density functional theory SIESTA (computer program) Monoclinic crystal system
Zdroj:	Journal Of Physics Conference Series
ISSN:	1742-6596 1742-6588
Popis:	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+.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d66a42f834d0e0afaf7f73e83dafd71 https://doi.org/10.1088/1742-6596/833/1/012006 Zobrazit plný text záznamu