Computational Materials Science Ab Initio Methods Crystal Structure Analysis Theoretical Modeling Material Characterization Semiconductor Materials Numerical Simulation

REVIEW OF THE STRUCTURAL AND MECHANICAL PROPERTIES OF GALLIUM NITRIDE (GaN ) USING THE ENERGY STRAIN METHOD: AN ABINITO CALCULATION

Submitted by Nosa Igho-Osagie on
Author(s)
OSEMWENGIE EMMANUEL ETINOSA
Faculty
FACULTY OF PHYSICAL SCIENCES
Department
DEPARTMENT OF PHYSICS
Year of Publication
2023
Keyword
Gallium Nitride GaN Mechanical Properties Structural Properties First-Principles Calculation Density Functional Theory DFT Energy-Strain Method Elastic Constants
Computational Materials Science Ab Initio Methods Crystal Structure Analysis Theoretical Modeling Material Characterization Semiconductor Materials Numerical Simulation
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RSM.pdf
Publication Type
Undergraduate Project
Abstract
Several methods have been employed to calculate the mechanical properties of GaN with reliable results. In this work, we employed the energy strain method from first-principles calculation to review the structural and mechanical properties of GaN. From our results, we observed that there is agreement in some of the elastic constants when compared with literature review.
Supervisor(s)
M.I. BABALOLA
co-supervisor
Nill
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