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Local atomic geometry and Ti 1s near-edge spectra in PbTiO(3) and SrTiO(3)
We study Ti 1s near-edge spectroscopy in PbTiO(3) at various temperatures above and below its tetragonal-to-cubic phase transition, and in SrTiO(3) at room temperature. Ab initio molecular dynamics (AIMD) runs on 80-atom supercells are used to determine the average internal coordinates and their flu...
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| Publicat a: | Phys Rev B |
|---|---|
| Autors principals: | , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2018
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6459621/ https://ncbi.nlm.nih.gov/pubmed/30984900 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1103/PhysRevB.98.014111 |
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