First-principles calculations of ferroelectricity and structural stability in Bi- and Alkali-Metal-Modified BaTiO<inf>3</inf> for PTC thermistor applications

• Main Authors: Sittichain Pramchu, Atchara Punya Jaroenjittichai, Yongyut Laosiritaworn
• 格式: 雜誌
• 出版: 2018
• 主題: Chemical Engineering; Materials Science
• 在線閱讀: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85053154116&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/62609

© 2018 Elsevier Ltd and Techna Group S.r.l. First-principles density functional theory (DFT) was used to seek the possibility of enhancing ferroelectricity, structural stability, and TC of BaTiO3 by Bi/alkali-metals co-doping. From the results, among M = Li, Na, K, Rb, and Cs, we found that K gives...