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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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| Publicado no: | Phys Rev B |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2018
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| Assuntos: | |
| Acesso em linha: | 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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