Cubic PbGeO3 perovskite oxide: A compound with striking electronic, thermoelectric and optical properties, explored using DFT studies

• Published in: Computational Condensed Matter Vol. 26; p. e00532
• Main Authors: Dey, Aditya, Sharma, Ramesh, Dar, Sajad Ahmad, Wani, Inamul Haq
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2021
• Subjects: Density functional theory; Electronic and optical properties; PbGeO3; Perovskite oxide; Structural properties; Thermoelectric properties; Density functional theory; Perovskite oxide; Electronic and optical properties; PbGeO3; Structural properties; Thermoelectric properties

An in-detail study of cubic structured perovskite oxide, PbGeO3 has been performed using first principles calculations to speculate its structural, electronic, thermoelectric and optical characteristics. We have employed different exchange functionals to accurately compute these mentioned properties...