Density functional theory investigation of site predilection of Fe substitution in barium titanate

• المؤلفون الرئيسيون: Piyarat Nimmanpipug, Aroon Saelor, Laongnuan Srisombat, Vannajan Sanghiran Lee, Yongyut Laosiritaworn
• التنسيق: دورية
• منشور في: 2018
• الموضوعات: Chemical Engineering; Materials Science
• الوصول للمادة أونلاين: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84875719819&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/52350

The site predilection and effects of the impurity in the form of Fe (II) and Fe (III) in the tetragonal barium titanate lattice were systematically determined by density function theory calculations. All electron calculation was carried out in the local density approximation (LDA). It is shown that...