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  • Open Daily: 10am - 10pm
    Alley-side Pickup: 10am - 7pm

    3038 Hennepin Ave Minneapolis, MN
    612-822-4611

Open Daily: 10am - 10pm | Alley-side Pickup: 10am - 7pm
3038 Hennepin Ave Minneapolis, MN
612-822-4611
The Study of Effects of Strain on Band Gap of Perovskite Crystal using LDA and LDA+U Method

The Study of Effects of Strain on Band Gap of Perovskite Crystal using LDA and LDA+U Method

Adhikari, Upendra

Paperback

Physics

ISBN10: 3668681317
ISBN13: 9783668681316
Publisher: Grin Verlag
Published: Apr 13 2018
Pages: 66
Weight: 0.21
Height: 0.16 Width: 5.83 Depth: 8.27
Language: English
Master's Thesis from the year 2017 in the subject Physics - Nuclear Physics, grade: 90, Tribhuvan 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, local density approximation (LDA) and local density approximation using Hubbard potential(U)(LDA+U) 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 experimental band gap indicating CaTiO3 is an insulator with indirect band gap.

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