Electronic Structure Calculations of A2Ti2O7 (A = Dy, Ho, and Y)
Ab initio calculations have been performed on titanate pyrochlores A2Ti2O7 (A = Dy, Ho, and Y) to investigate their electronic structures. The generalized gradient approximation (GGA) + U formalism has been used to correct the strong onsite Coulomb repulsion between the localized 4f electrons. The e...
Saved in:
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2013-01-01
|
| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2013/675410 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | Ab initio calculations have been performed on titanate pyrochlores A2Ti2O7 (A = Dy, Ho, and Y) to investigate their electronic structures. The generalized gradient approximation (GGA) + U formalism has been used to correct the strong onsite Coulomb repulsion between the localized 4f electrons. The effects of effective U values on the structural and electronic properties of A2Ti2O7 (A = Dy, Ho, and Y) have been discussed. It is shown that Dy2Ti2O7 and Ho2Ti2O7 exhibit different electronic structures from Y2Ti2O7. The strong interaction between Dy and Ho 4f electrons and O 2p orbitals may increase the covalency of 〈Dy–O〉 and 〈Ho–O〉 bonds and decrease their irradiation resistance. |
|---|---|
| ISSN: | 1687-8108 1687-8124 |