Publication Date:
2018-08-01
Description:
Author(s): Eric Cockayne, Eric L. Shirley, Bruce Ravel, and Joseph C. Woicik We study Ti 1 s near-edge spectroscopy in PbTiO 3 at various temperatures above and below its tetragonal-to-cubic phase transition, and in SrTiO 3 at room temperature. Ab initio molecular dynamics (AIMD) runs on 80-atom supercells are used to determine the average internal coordinates and their fluctua... [Phys. Rev. B 98, 014111] Published Tue Jul 31, 2018
Keywords:
Structure, structural phase transitions, mechanical properties, defects
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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