Premium
Atomistic Study of Polarons in YBa 2 Cu 3 O 7
Author(s) -
Baetzold Roger C.
Publication year - 1990
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.1990.tb06434.x
Subject(s) - polaron , bipolaron , orthorhombic crystal system , crystal structure , lattice (music) , oxygen , crystal (programming language) , materials science , condensed matter physics , crystallography , chemistry , physics , acoustics , organic chemistry , quantum mechanics , computer science , programming language , electron
Simulation techniques are applied to the orthorhombic YBa 2 Cu 3 O 7 crystal in order to describe possible polaron and bipolaron species in the crystal. Perfect crystal properties are fitted well with a two‐ and three‐body potential model. The O − polaron state is significantly stabilized by the presence of holes in the CuO plane. A bipolaron O 2− 2 is slightly stable on the O 4 and O 2 or O 3 lattice ion sites of oxygen. The oxidation reaction leading to O − and involving Cu + and oxygen vacancies is exothermic.