Effect of Doping Concentration on Structural Stability and Formation Energy of the Fluorine Doped Hexagonal Molybdenum Dioxide (MoO2). A First Principle Study.

Effect of Doping Concentration on Structural Stability and Formation Energy of the Fluorine Doped Hexagonal Molybdenum Dioxide (MoO2). A First Principle Study.

The structural properties of undoped and Fluorine doped Hexagonal Molybdenum dioxide (MoO2) with different doping concentrations have been calculated using Density Functional Theory (DFT) within Generalized Gradient Approximation (GGA) as implemented in Quantum Espresso (QE). The calculated results...

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Bibliographic Details
Main Authors: Yakubu A Tanko, Alhassan Shuaibu, Aminu Abdulrahman, Oyedare P Olusola, Mustapha Isa, Aminu S Yamusa
Format: Article
Language:English
Published: Department of Physics, Kaduna State University, Nigeria 2021-08-01
Series:Physics Access
Subjects:
fluorine
doped
densityfunctionaltheory
generalizedgradientapproximation
quantumespresso
Online Access:https://physicsaccess.com/articles/published/PA-JPET-Vol%2001-Issue%2001_72.pdf

Internet

https://physicsaccess.com/articles/published/PA-JPET-Vol%2001-Issue%2001_72.pdf

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