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A Brief Study on the Heterogeneity of the P91 Welded Joint Read chapter Read first chapter

2020 | OriginalPaper | Chapter

Investigation of Structural and Electronic Properties of BaX (X = S, Se, and Te): A DFT Study

Authors : Agnibha Das Majumdar, Neha Munjal, Uma Kamboj, Karan Dogra

Published in: Advances in Materials Science and Engineering

Publisher: Springer Singapore

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Abstract

The current paper is about the properties of barium chalcogenides compounds, using the first-principle total energy calculations within linear combination of atomic orbital method. The work is basically built up using density functional theory with the coordination of CRYSTAL coding. Becke and PBE scheme was used as the exchange-correlation potential for constructing Kohn–Sham Hamiltonian. Several structural and electronic properties, such as lattice constant (a), bulk modulus (B0) and bandgap (Eg), have been studied. All the results obtained were found to be in good agreement with the earlier works.

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previous chapter Development and Electrical Properties of Titanium Dioxide-Based Polymer Nanocomposite Structures
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Metadata
Title
Investigation of Structural and Electronic Properties of BaX (X = S, Se, and Te): A DFT Study
Authors
Agnibha Das Majumdar
Neha Munjal
Uma Kamboj
Karan Dogra
Copyright Year
2020
Publisher
Springer Singapore
Book
Advances in Materials Science and Engineering

Print ISBN: 978-981-15-4058-5

Electronic ISBN: 978-981-15-4059-2

Copyright Year: 2020

DOI
https://doi.org/10.1007/978-981-15-4059-2_23

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