Electronic structure of rutile SnO2, GeO2 and TeO2 |
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| Affiliation: | 1. Technical Physics Division, Bhabha Atomic Research Centre, Mumbai 400085, India;2. UGC-DAE Consortium for Scientific Research, Mumbai Centre, BARC, Mumbai 400085, India;3. Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085, India;4. Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400085, India;1. Department of Electrical and Electronic Engineering, Synchrotron Light Application Center, Saga University, Saga, 840-8502, Japan;2. Department of Materials Science and Engineering, Faculty of Engineering, Kyushu University, 744 Motooka, Fukuoka, 819-0395, Japan;1. Department of Chemistry, University of Lucknow, Lucknow 226007, India;2. Department of Chemistry, Howard University, Washington DC 20059, USA;3. School of Life and Environmental Sciences, Deakin University, Geelong 3216, Australia;1. Department of Physics, University Amar Telidji of Laghouat, Laghouat 03000, Algeria;2. Laboratoire de Physique Théorique, Université de Tlemcen, B.P.230, 13000 Tlemcen, Algeria;3. Materials Science Laboratory, School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001, India;4. Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, Mascara 29000, Algeria;5. Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar, Pakistan;6. Laboratoire des Matériaux Magnétiques, Université de Sidi Bel Abbés, Sidi Bel Abbés 22000, Alegria;7. Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria;8. Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia;9. Physics Department, Faculty of Science, University of Sidi-Bel-Abbes, Sidi Bel Abbés 22000, Algeria;10. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;11. School of Complex Systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333, Czech Republic;1. MOE Key Laboratory of Advanced Micro-Structured Materials, School of Physics Science and Engineering, Institute for Advanced Study, Tongji University, Shanghai, 200092, China;2. Radiation Detection Research Center, Northwest Institute of Nuclear Technology, Xi’an 710024, China |
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| Abstract: | The electronic structure of SnO2, GeO2 and TeO2 in the rutile crystal structure is calculated using the scalar-relativistic linear muffin-tin-orbital method. Good accordance between the calculated energy bands and experimental information is found. Some important qualitative discrepancies remain, demonstrating the delicacy of the problem of obtaining the electron energies of relatively low symmetry ionic crystals from first principles. The crystal charge distribution reveals a significant admixture of covalency in the bonding of the rutile dioxides, and the appropriate charge state of the cation turns out to be far from the ideal ionic + 4 configuration. This has an important impact on the interpretation of Mössbauer experiments with the 119Sn and 73Ge isotopes as the valence contribution to the electron density on the nuclear site is substantial. |
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