Effect of Cr substitution on the electronic structure of CuAl1-xCrxO2
The geometries and electronic structures of CuAl1-x Crx O2 have been investigated using density-functional theory with on-site corrections for strongly correlated systems (GGA+U) for x=0, 1 2, 1. Al is found to be well described within the ionic model, with a valence charge corresponding to a +3 oxi...
| Main Authors: | , , , , , |
|---|---|
| Format: | Journal article |
| Language: | English |
| Published: |
2009
|
| _version_ | 1826281942856761344 |
|---|---|
| author | Scanlon, DO Walsh, A Morgan, B Watson, G Payne, D Egdell, R |
| author_facet | Scanlon, DO Walsh, A Morgan, B Watson, G Payne, D Egdell, R |
| author_sort | Scanlon, DO |
| collection | OXFORD |
| description | The geometries and electronic structures of CuAl1-x Crx O2 have been investigated using density-functional theory with on-site corrections for strongly correlated systems (GGA+U) for x=0, 1 2, 1. Al is found to be well described within the ionic model, with a valence charge corresponding to a +3 oxidation state. Substituting Cr for Al is predicted to increase the density of states at the top of the valence band, in agreement with experimental x-ray photoemission spectroscopy data. Analysis of atom-projected densities of states and valence charges suggests that this is due to increased covalency between Cr and O; the valence charge for O in the Cu-O-(Al,Cr) subunits changes from -1.74 to ∼-1.25 when Cr replaces Al. This produces an indirect oxygen-mediated change to the Cud states. © 2009 The American Physical Society. |
| first_indexed | 2024-03-07T00:36:24Z |
| format | Journal article |
| id | oxford-uuid:8190eb9b-6d32-493c-b3f4-7ac92f6a3e94 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T00:36:24Z |
| publishDate | 2009 |
| record_format | dspace |
| spelling | oxford-uuid:8190eb9b-6d32-493c-b3f4-7ac92f6a3e942022-03-26T21:31:06ZEffect of Cr substitution on the electronic structure of CuAl1-xCrxO2Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:8190eb9b-6d32-493c-b3f4-7ac92f6a3e94EnglishSymplectic Elements at Oxford2009Scanlon, DOWalsh, AMorgan, BWatson, GPayne, DEgdell, RThe geometries and electronic structures of CuAl1-x Crx O2 have been investigated using density-functional theory with on-site corrections for strongly correlated systems (GGA+U) for x=0, 1 2, 1. Al is found to be well described within the ionic model, with a valence charge corresponding to a +3 oxidation state. Substituting Cr for Al is predicted to increase the density of states at the top of the valence band, in agreement with experimental x-ray photoemission spectroscopy data. Analysis of atom-projected densities of states and valence charges suggests that this is due to increased covalency between Cr and O; the valence charge for O in the Cu-O-(Al,Cr) subunits changes from -1.74 to ∼-1.25 when Cr replaces Al. This produces an indirect oxygen-mediated change to the Cud states. © 2009 The American Physical Society. |
| spellingShingle | Scanlon, DO Walsh, A Morgan, B Watson, G Payne, D Egdell, R Effect of Cr substitution on the electronic structure of CuAl1-xCrxO2 |
| title | Effect of Cr substitution on the electronic structure of CuAl1-xCrxO2 |
| title_full | Effect of Cr substitution on the electronic structure of CuAl1-xCrxO2 |
| title_fullStr | Effect of Cr substitution on the electronic structure of CuAl1-xCrxO2 |
| title_full_unstemmed | Effect of Cr substitution on the electronic structure of CuAl1-xCrxO2 |
| title_short | Effect of Cr substitution on the electronic structure of CuAl1-xCrxO2 |
| title_sort | effect of cr substitution on the electronic structure of cual1 xcrxo2 |
| work_keys_str_mv | AT scanlondo effectofcrsubstitutionontheelectronicstructureofcual1xcrxo2 AT walsha effectofcrsubstitutionontheelectronicstructureofcual1xcrxo2 AT morganb effectofcrsubstitutionontheelectronicstructureofcual1xcrxo2 AT watsong effectofcrsubstitutionontheelectronicstructureofcual1xcrxo2 AT payned effectofcrsubstitutionontheelectronicstructureofcual1xcrxo2 AT egdellr effectofcrsubstitutionontheelectronicstructureofcual1xcrxo2 |