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Structure and lattice dynamics of Jahn-Teller crystal BiMnO3: ab initio calculation
| Content Provider | Scilit |
|---|---|
| Author | Nazipov, D. Nikiforov, A. Gonchar, L. |
| Copyright Year | 2017 |
| Description | Journal: Journal of Physics: Conference Series In this work, ab initio study of crystal structure and phonon spectra of $BiMnO_{3}$ 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 $BiMnO_{3}$ 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 $Bi^{3+}$. |
| Related Links | http://iopscience.iop.org/article/10.1088/1742-6596/833/1/012006/pdf |
| ISSN | 17426588 |
| e-ISSN | 17426596 |
| DOI | 10.1088/1742-6596/833/1/012006 |
| Journal | Journal of Physics: Conference Series |
| Volume Number | 833 |
| Language | English |
| Publisher | IOP Publishing |
| Publisher Date | 2017-05-19 |
| Access Restriction | Open |
| Subject Keyword | Journal: Journal of Physics: Conference Series Condensed Matter Physics Crystal Structure Density Functional Theory Structure and Lattice Raman Spectra Charge Density Ab Initio Calculation |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physics and Astronomy |
