Ab initio study on ferroelectric oxide AT1O3 (A=Sr, Ba, Sn, Pb) by using Density Functional Theory / Khairul Helmy Kamalul Arifin

• Main Author: Kamalul Arifin, Khairul Helmy
• Format: Student Project
• Language: English
• Published: 2010
• Subjects: Descriptive and experimental mechanics; Nuclear and particle physics. Atomic energy. Radioactivity
• Online Access: https://ir.uitm.edu.my/id/eprint/44036/1/44036.pdf; https://ir.uitm.edu.my/id/eprint/44036/

The first principle study using Density Functional Theory (DFT) and Local-density Approximation (LDA) is studied to calculate electronic band structure and density of states (DOS) of ferroelectric oxide AT1O3 (Sr, Ba, Sn, Pb). The calculations include its bulk, BaTi03, SrTi03, PbTi03 and SnTi03, and...