Electronic energy structure of SiO2: An application of the recursion method |
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| Institution: | 1. Department of Clinical Research, Richmond University Medical Center, New York, USA;2. Department of Biochemistry, Osmania University, Hyderabad, 500007, Telangana, India;3. Department of Bioengineering and Biosciences, Lovely Professional University, Jalandhar, 144001, Punjab, India;4. Department of Zoology, Rajasthan University, Jaipur, 302001, Rajasthan, India;5. Department of Biochemistry, Maharshi Dayanand University, Rohtak, 124001, Haryana, India;6. Research Microscopy Solutions, Carl Zeiss India, New Delhi, 110044, India;7. DNA Xperts Private Limited, Noida, 201301, Uttar Pradesh, India;8. Bio-Services, Delhi, 110063, India;9. Amrita School of Biotechnology. Amrita University, Amritapuri, Clappana, 690525, India;10. Bioclues.org, India;1. Department of Physics, Laboratory of Computational Materials Physics, Jiangxi Normal University, Nanchang, 330022, China;2. School of Mechanical Engineering, Yonsei University, Seoul 120-749, South Korea;1. Laboratory of Analytical Chemistry, National and Kapodistrian University of Athens, Zografos, Panepistimiopolis, 15784, Athens, Greece;2. Laboratory of Environmental Chemistry, National and Kapodistrian University of Athens, Zografos, Panepistimiopolis, 15784, Athens, Greece |
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| Abstract: | The electronic structures of α-quartz, β-cristobalite and stishovite have been calculated using semiempirical tight-binding Hamiltonian and the recursion method. The model describes fairly well the valence states and lower conduction bands as well as trends in band gaps and effective charges. For comparison, the electronic structure of α-quartz has been calculated in Harrison's universal first-neighbour parametrization. |
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