On the Ordering of Na$^+$ Ions in Na$_x$CoO$_2$
The influence of electrostatic interactions on the ordering of sodium ions in Na$_x$CoO$_2$ is studied theoretically through Monte-Carlo simulations. For large $x$ small di- or tri-vacancy clusters are stable with respect to isolated Na vacancies. At commensurate fillings these small clusters order...
| Main Authors: | , , , , , , , , , , |
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| Format: | Conference item |
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2005
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| _version_ | 1826294993426317312 |
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| author | Roger, M Morris, D Tennant, D Gutmann, M Goff, J Prabhakaran, D Shannon, N Lake, B Boothroyd, A Coldea, R Deen, P |
| author_facet | Roger, M Morris, D Tennant, D Gutmann, M Goff, J Prabhakaran, D Shannon, N Lake, B Boothroyd, A Coldea, R Deen, P |
| author_sort | Roger, M |
| collection | OXFORD |
| description | The influence of electrostatic interactions on the ordering of sodium ions in Na$_x$CoO$_2$ is studied theoretically through Monte-Carlo simulations. For large $x$ small di- or tri-vacancy clusters are stable with respect to isolated Na vacancies. At commensurate fillings these small clusters order in triangular superstructures. These results agree with recent electron diffraction data at $x=1/2$ and 3/4. We have performed neutron La\"ue diffraction experiments at higher $x$, which confirm the predictions of this simple model. The consequences on the properties of the electronic charges in the Co layers are discussed. |
| first_indexed | 2024-03-07T03:54:15Z |
| format | Conference item |
| id | oxford-uuid:c24fbfb1-d056-4fd2-85aa-30b6adaa97f4 |
| institution | University of Oxford |
| last_indexed | 2024-03-07T03:54:15Z |
| publishDate | 2005 |
| record_format | dspace |
| spelling | oxford-uuid:c24fbfb1-d056-4fd2-85aa-30b6adaa97f42022-03-27T06:08:07ZOn the Ordering of Na$^+$ Ions in Na$_x$CoO$_2$Conference itemhttp://purl.org/coar/resource_type/c_5794uuid:c24fbfb1-d056-4fd2-85aa-30b6adaa97f4Symplectic Elements at Oxford2005Roger, MMorris, DTennant, DGutmann, MGoff, JPrabhakaran, DShannon, NLake, BBoothroyd, AColdea, RDeen, PThe influence of electrostatic interactions on the ordering of sodium ions in Na$_x$CoO$_2$ is studied theoretically through Monte-Carlo simulations. For large $x$ small di- or tri-vacancy clusters are stable with respect to isolated Na vacancies. At commensurate fillings these small clusters order in triangular superstructures. These results agree with recent electron diffraction data at $x=1/2$ and 3/4. We have performed neutron La\"ue diffraction experiments at higher $x$, which confirm the predictions of this simple model. The consequences on the properties of the electronic charges in the Co layers are discussed. |
| spellingShingle | Roger, M Morris, D Tennant, D Gutmann, M Goff, J Prabhakaran, D Shannon, N Lake, B Boothroyd, A Coldea, R Deen, P On the Ordering of Na$^+$ Ions in Na$_x$CoO$_2$ |
| title | On the Ordering of Na$^+$ Ions in Na$_x$CoO$_2$ |
| title_full | On the Ordering of Na$^+$ Ions in Na$_x$CoO$_2$ |
| title_fullStr | On the Ordering of Na$^+$ Ions in Na$_x$CoO$_2$ |
| title_full_unstemmed | On the Ordering of Na$^+$ Ions in Na$_x$CoO$_2$ |
| title_short | On the Ordering of Na$^+$ Ions in Na$_x$CoO$_2$ |
| title_sort | on the ordering of na ions in na x coo 2 |
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