Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session M63: Defects in Oxides and Chalcogenides
11:15 AM–2:15 PM,
Wednesday, March 4, 2020
Room: Mile High Ballroom 4D
Sponsoring
Units:
DMP DCMP FIAP
Chair: Cyrus Dreyer, State Univ of NY - Stony Brook
Abstract: M63.00005 : Structure and properties of amorphous SrTiO3: a first principles study
Presenter:
Ivan Zhuravlev
(Physics, Missouri Univ of Sci & Tech)
Authors:
Ivan Zhuravlev
(Physics, Missouri Univ of Sci & Tech)
Julia Medvedeva
(Physics, Missouri Univ of Sci & Tech)
Here we employ ab-initio molecular dynamics liquid-quench simulations and accurate density-functional calculations to understand how the local and medium-range structural characteristics change upon amorphization in STO. Specifically, we analyze the Ti-O and Sr-O coordination, polyhedra sharing, and morphology as a function of density, quench rates, and oxygen deficiency in a-STO and determine the role of the structural changes in the resulting electronic and optical properties of this disordered material.
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