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First Principle Calculations of Gallium Arsenide Using Density Functional Theory

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dc.contributor.author Ajahib Ahmed
dc.date.accessioned 2021-01-05T08:49:45Z
dc.date.available 2021-01-05T08:49:45Z
dc.date.issued 2018
dc.identifier.uri https://repository.ju.edu.et//handle/123456789/4637
dc.description.abstract Density functional theory (DFT) has had a rapidly growing impact not only on fundamental but also industrial research. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used to compute the exchange correlation energy. The total minimum energy of GaAs is performed as a function of cutoff energy and Monk horst-pack grid size. The results show that, the total minimum energy of GaAs decreases with increasing cutoff energy due to variational principle. However, there is no systematic trend that can be predicted from just increasing the k point sampling. The total minimum force on GaAs is computed by displacing As atom in the z direction as a function of cutoff energy and k point grid size by 0.05 Bohr. Moreover, the total minimum force is converged at the cutoff 60 Rydberg and Monk horst-pack mesh of 14×14×14 k points. In addition to this, the equilibrium lattice constant is calculated with different lattice constant. en_US
dc.language.iso en en_US
dc.subject Gallium arsenide en_US
dc.subject Density functional theory en_US
dc.subject energy band gap en_US
dc.subject electronic structure en_US
dc.subject total energy en_US
dc.subject total force en_US
dc.title First Principle Calculations of Gallium Arsenide Using Density Functional Theory en_US
dc.type Thesis en_US


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