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Theoretical Investigations of Interfaces in Electroceramic Materials
Author(s) -
Bristowe P. D.,
Domingos H. S.
Publication year - 2000
Publication title -
advanced engineering materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.938
H-Index - 114
eISSN - 1527-2648
pISSN - 1438-1656
DOI - 10.1002/1527-2648(200008)2:8<497::aid-adem497>3.0.co;2-x
Subject(s) - materials science , grain boundary , varistor , electroceramics , rutile , oxide , zinc , doping , engineering physics , interface (matter) , mineralogy , nanotechnology , condensed matter physics , optoelectronics , microstructure , composite material , metallurgy , chemical engineering , electrical engineering , physics , fabrication , medicine , microfabrication , alternative medicine , chemistry , pathology , capillary number , voltage , capillary action , engineering
Some recent computer modeling studies of grain boundaries in electroceramics are reviewed. The report focuses on rutile and zinc oxide, which both have electronic device applications and describes computational methodologies employed in these investigations, both classical and quantum mechanical. Although the number of calculations is limited, there are indications that undoped symmetric grain boundaries in rutile and zinc oxide are not electrically active whereas doped boundaries do exhibit interface states in the bandgap, which will influence the electrical properties of the material.