Polarization branches and optimization calculation strategy applied to ABO3 ferroelectrics. (15th April 2019)

• Record Type: Journal Article
• Authors: Filip, Lucian D; Plugaru, Neculai; Pintilie, Lucian
• Is Part Of: Modelling and simulation in materials science and engineering. Volume 27:Number 4(2019)
• Publication Date: 2019-04-15
• Subjects: Berry phase -- polarization -- ferroelectrics -- Born effective charges; Materials -- Mathematical models -- Periodicals; Matériaux -- Modèles mathématiques -- Périodiques; Materials -- Mathematical models; Periodicals; 620.00113
• DOI: 10.1088/1361-651X/ab146e
• Languages: English
• ISSNs: 0965-0393

Abstract

Abstract: Berry phase (BP) polarization calculations have been investigated for several ferroelectric materials from the point of view of practical calculations. It was shown that interpretation of the results is particular to each case due to the multivalued aspect of polarization in the modern theory. Almost all of the studied examples show ambiguous polarization results which can be difficult to solve especially for super-cells containing large number of atoms. For this reason, a procedure has been proposed to minimize the number of calculations required to produce an unambiguous polarization result from BP polarization investigations.