Abstract
The electronic structure of multiferroic YMn 2O 5 material has been studied by use of the generalized gradient approximation (GGA). The results demonstrate that the oxygen 2p and manganese 3d orbitals are strongly hybridized. Considering the on-site Coulomb interaction U, we performed the GGA+U calculations for 0 < U ≤ 8 eV, and it is found that the increase of U could enlarge the band gap and, on the other hand, weaken the Mn-O hybridization. The experimental measurements of the electron energy-loss spectrometry (EELS) exhibit a rich variety of structural features in both O-K edge and Mn-L edges. A theoretical and experimental analysis on the O-K edge suggests that the on-site Coulomb interaction (U) in YMn 2 O 5 could be less than 4 eV. Certain electronic structural features of LaMn 2O 5 have been discussed in comparison with those of YMn 2O 5.
Original language | English |
---|---|
Pages (from-to) | 429-434 |
Number of pages | 6 |
Journal | Frontiers of Physics |
Volume | 7 |
Issue number | 4 |
DOIs | |
Publication status | Published - Aug 2012 |
Externally published | Yes |
Keywords
- GGA+U
- YMn O
- electron energy-loss spectra
- electronic structure
- multiferroics