Analysis of Orbital Hybridization in the Magnetoelectric YMnO3 Crystal From First Principles Calculations

作者：Lima Adilmo Francisco^*; Lalic Milan V

来源：IEEE Transactions on Magnetics, 2013, 49(8): 4687-4690.

DOI：10.1109/TMAG.2013.2256112

• Density functional theory (DFT)
• electronic properties
• manganites
• multiferroics

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 4d(z)(2) and the O p(z) orbitals.

• 出版日期2013-8