First-principles calculations to investigate structural, elastic, electronic, lattice dynamic and optical properties for scandium and yttrium nitrides in zinc blend structure

First-principles calculations to investigate structural, elastic, electronic, lattice dynamic and optical properties for scandium and yttrium nitrides in zinc blend structure

We studied the structural, elastic, electronic, dynamic and optical properties of scandium and yttrium nitrides in the zinc blend structure. The GGA, LDA and GGA-PBESOL approaches, as well as the HSE hybrid functional, were used in the representation of the electronic exchange and correlation effect...

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Bibliographic Details
Main Authors: Mohamed Amine Ghebouli, Brahim Ghebouli, Aldjia Zeghad, Tayeb Chihi, Messaoud Fatmi, Sameh Ibrahim Ahmed
Format: Article
Language:English
Published: Elsevier 2021-09-01
Series:Journal of Materials Research and Technology
Subjects:
Castep
Zinc blend
Nitride
Band structure
Band gap
Absorption
Online Access:http://www.sciencedirect.com/science/article/pii/S2238785421007365

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http://www.sciencedirect.com/science/article/pii/S2238785421007365

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