First Principle Investigations of AgBr1−xIx Ternary Alloys

Neha Munjal,Pavas Pavas,P Padmakumar,Barun Dhanna

doi:10.1007/978-981-19-4147-4_3

First Principle Investigations of AgBr1−xIx Ternary Alloys

Neha Munjal, Pavas Pavas + Show 2 more

https://doi.org/10.1007/978-981-19-4147-4_3

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Publication Date: Oct 31, 2022

Affiliation: Lovely Professional University

#Decrease In Bulk Modulus #Increase In Lattice Constant + Show 8 more

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Abstract

AbstractIn the current research article, by using density functional theory (DFT) the structural parameters of AgBr1-xIx where x is concentration of doping at 0.0, 0.25, 0.50, 0.75, and 1.0 ternary alloy compound been systematically accomplished. The doping of iodine (I) in AgBr causes the decrease in bulk modulus and increase in lattice constant. The result is compared with Vegard’s law which is in good agreement with the previous investigation.KeywordsFirst principle studyLCAOLattice constantBulk modulusElastic properties

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