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Analysis of Orbital Hybridization in the Magnetoelectric ${\hbox{YMnO}}_{3}$ Crystal From First Principles Calculations
| Content Provider | Semantic Scholar |
|---|---|
| Author | Lima, A. F. Lalić, Milan |
| Copyright Year | 2013 |
| Abstract | We performed first-principles band-structure calculations on multiferroic hexagonal YMnO3 to study the characteristics of Mn-O and Y-O chemical bonds in the vicinity of ferroelectric (FE)-paraelectric (PE) phase transition. Both the FE and the PE crystal structures were successfully reproduced and considered paramagnetic ones. Exchange-correlation effects between electrons were treated by the recently developed modified Becke-Johnson (mBJ) approach which enabled successful reproduction of experimental band gap in the FE phase and predicted a small band gap in the PE phase. Analysis of the resulting electronic structures in both phases indicates that Mn-O bonds do not suffer significant changes during the PE-FE phase transition, while the Y-O bonds become more covalent, with clear signs of hybridization between Y 4dz2 and the O pz orbitals. |
| Starting Page | 4687 |
| Ending Page | 4690 |
| Page Count | 4 |
| File Format | PDF HTM / HTML |
| DOI | 10.1109/TMAG.2013.2256112 |
| Volume Number | 49 |
| Alternate Webpage(s) | https://www.sigaa.ufs.br/sigaa/verProducao?idProducao=172889&key=46c38572359cb2073620f1d41b90a3ad |
| Alternate Webpage(s) | https://doi.org/10.1109/TMAG.2013.2256112 |
| Journal | IEEE Transactions on Magnetics |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
