The first principle study electronic and optical properties in BiGaO3

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Dapeng Yu, G. T. (2015). The first principle study electronic and optical properties in BiGaO3. Asian Journal of Current Engineering and Maths, 4(5), 56–61. https://doi.org/10.15520/ajcem.2015.vol4.iss5.38.pp56-61.
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Abstract

The crystal structure of perovskite BiGaO3 was studied, using ab initio density functional theory (DFT) calculations. Using the atomic positions, a lattice structure was created, found in cubic perovskite system, with the space group of Pm3m (#221) and lattice parameter a = b = c = 3.80Ã…, while treating the exchange correlation potential with the Local Density Approximations (LDA) method. The calculations were performed to investigate, the electronic, optical, elastic, vibrational and phonon properties.

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