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THE STUDY OF EFFECTS OF STRAIN ON BAND GAP OF PEROVSKITE CRYSTAL USING LDA AND LDAU METHOD

octubre 15, 2020

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9783668681316

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Sinopsis de THE STUDY OF EFFECTS OF STRAIN ON BAND GAP OF PEROVSKITE CRYSTAL USING LDA AND LDAU METHOD

ISBN: 9783668681316 Géneros: PHN Sinópsis: Masters Thesis from the year 2017 in the subject Physics Nuclear Physics Molecular Physics Solid State Physics grade 90 Trichandra CollegeTribhuwan University Goldengate International College Battisputali Kathmandu language English abstract Calcium Titanate CaTiO3 is a ceramic material having simple cubic crystal with perovskite structure It is a diamagnetic colourless solid but appears coloured due to the presence of impurities This materal can be used for semiconductor laser microwave biochemical applications and photovoltanics We have performed density functional theory DFT to study the optimized geometric structure nave density approximation LDA and nave density approximation using Hubbard potentialULDAU to study the effect of strain on the atomic displacement of Oxygen and Titanium atoms band gap and partial density of states PDOS The band gap obtained during our present work is in close approximation with the positivo band gap indicating CaTiO3 is an insulator with indirect band gap
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