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To Study the Structural and Electronic Properties of TiBeO3 Using Density Functional Theory

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Advances in Spectroscopy: Molecules to Materials

Part of the book series: Springer Proceedings in Physics ((SPPHY,volume 236))

Abstract

In this work, we have performed Density Functional Theory (DFT) calculation using Generalized Gradient Approximations (GGA) for the structural optimization of TiBeO3. We have calculated equilibrium volume for minimum energy, and bulk modulus of the said structure. We have also investigated electronic band structure, density of states, work function, and electron distribution of the material and analyzed their results.

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Acknowledgements

Computer lab facility created under DST-FIST program from Department of Science and Technology, Government of India, New Delhi and budgetary help under DRS-SAP-II from UGC, New Delhi are very recognized by the authors.

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Authors and Affiliations

  1. Department of Physics, University School of Sciences, Gujarat University, Ahmedabad, 380 009, Gujarat, India

    H. S. Patel, V. A. Dabhi & A. M. Vora

Authors
  1. H. S. Patel
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  2. V. A. Dabhi
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  3. A. M. Vora
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Corresponding author

Correspondence to H. S. Patel .

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Editors and Affiliations

  1. Department of Physics, Institute of Infrastructure Technology Research And Management, Ahmedabad, Gujarat, India

    Dheeraj Kumar Singh

  2. Department of Chemistry, Institute of Infrastructure Technology Research And Management, Ahmedabad, Gujarat, India

    Sourav Das

  3. Department of Physics and Earth Science, Jacobs University Bremen gGmbH, Bremen, Germany

    Arnulf Materny

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Patel, H.S., Dabhi, V.A., Vora, A.M. (2019). To Study the Structural and Electronic Properties of TiBeO3 Using Density Functional Theory. In: Singh, D., Das, S., Materny, A. (eds) Advances in Spectroscopy: Molecules to Materials. Springer Proceedings in Physics, vol 236. Springer, Singapore. https://doi.org/10.1007/978-981-15-0202-6_30

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  • DOI: https://doi.org/10.1007/978-981-15-0202-6_30

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  • Publisher Name: Springer, Singapore

  • Print ISBN: 978-981-15-0201-9

  • Online ISBN: 978-981-15-0202-6

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