First-principles study on structural, electronic and thermoelectric properties of bulk and surface (001) ATiO3 (A=Pb, Sn) using Density Functional Theory (DFT) / Nurakma Natasya Md Jahangir Alam

• 第一著者: Md Jahangir Alam, Nurakma Natasya
• フォーマット: 学位論文
• 言語: English
• 出版事項: 2023
• 主題: Electricity
• オンライン･アクセス: https://ir.uitm.edu.my/id/eprint/88788/2/88788.pdf; https://ir.uitm.edu.my/id/eprint/88788/

The electronic, phase stability, epitaxial strain, and thermoelectric properties of cubic(P3mm) and tetragonal (P4mm) structures of PTO and Sn TO were investigated using density functional theory (DFT). Cubic and tetragonal structures within the GGA-PBE and GGA PBE-sol functional were applied in a p...