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...
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| Format: | Article |
| Language: | English |
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Wiley
2013-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2013/675410 |
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| _version_ | 1832555955716358144 |
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| author | H. Y. Xiao |
| author_facet | H. Y. Xiao |
| author_sort | H. Y. Xiao |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-c7194f269ec34e6384cdbd304c17168f |
| institution | Kabale University |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-c7194f269ec34e6384cdbd304c17168f2025-02-03T05:46:51ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242013-01-01201310.1155/2013/675410675410Electronic Structure Calculations of A2Ti2O7 (A = Dy, Ho, and Y)H. Y. Xiao0School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, ChinaAb 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.http://dx.doi.org/10.1155/2013/675410 |
| spellingShingle | H. Y. Xiao Electronic Structure Calculations of A2Ti2O7 (A = Dy, Ho, and Y) Advances in Condensed Matter Physics |
| title | Electronic Structure Calculations of A2Ti2O7 (A = Dy, Ho, and Y) |
| title_full | Electronic Structure Calculations of A2Ti2O7 (A = Dy, Ho, and Y) |
| title_fullStr | Electronic Structure Calculations of A2Ti2O7 (A = Dy, Ho, and Y) |
| title_full_unstemmed | Electronic Structure Calculations of A2Ti2O7 (A = Dy, Ho, and Y) |
| title_short | Electronic Structure Calculations of A2Ti2O7 (A = Dy, Ho, and Y) |
| title_sort | electronic structure calculations of a2ti2o7 a dy ho and y |
| url | http://dx.doi.org/10.1155/2013/675410 |
| work_keys_str_mv | AT hyxiao electronicstructurecalculationsofa2ti2o7adyhoandy |