Large crystal local-field effects in the dynamical structure factor of rutileTiO2
| Autor: | Wei Ku, José María Pitarke, Adolfo G. Eguiluz, Jonathan Zachary Tischler, Ben C Larson, Paul Zschack, I. G. Gurtubay |
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| Přispěvatelé: | Department of Energy (US), Eusko Jaurlaritza, Universidad del País Vasco, Ministerio de Ciencia y Tecnología (España), National Science Foundation (US) |
| Rok vydání: | 2004 |
| Předmět: |
Condensed Matter - Materials Science
Materials science Condensed matter physics Dynamic structure factor Ab initio Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences 02 engineering and technology Electronic structure Inelastic scattering 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Electronic Optical and Magnetic Materials Crystal Condensed Matter::Materials Science Ab initio quantum chemistry methods 0103 physical sciences 010306 general physics 0210 nano-technology Structure factor Local field |
| Zdroj: | Digital.CSIC. Repositorio Institucional del CSIC instname |
| ISSN: | 1550-235X 1098-0121 |
| DOI: | 10.1103/physrevb.70.201201 |
| Popis: | We present ab initio time-dependent density-functional calculations and nonresonant inelastic x-ray scattering measurements of the dynamical structure factor of rutile TiO2. Our calculations are in good agreement with experiment and prove the presence of large crystal local-field effects below the Ti M edge, which yield a sharp loss peak at 14 eV whose intensity features a remarkable nonmonotonic dependence on the wave vector. These effects, which impact the excitation spectra in the oxide more dramatically than in transition metals, provide a signature of the underlying electronic structure. I.G.G. and J.M.P. acknowledge partial support by the Basque Unibertsitate, Hezkuntza eta Ikerketa Saila, the UPV/EHU, and the MCyT. W.K. acknowledges support from the U.S. DOE under Contract No. DE-AC02-98CH10886. A.G.E. acknowledges support from NSF ITR DMR0219332. ORNL research sponsored by the DOE, Office of Science, DMS under contract with UT-Battelle, LLC; the UNICAT beamline supported by the FS-MRL, ORNL, NIST, and UOP Res.; the Advanced Photon Source (APS) supported by the DOE. |
| Databáze: | OpenAIRE |
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