ABSTRACT
The structures of dislocations in α-quartz which have stoichiometric cores have been modeled using elasticity theory and a valence force potential. The electronic energy levels of a cluster of about 70 atoms containing these dislocations have been evaluated using a G.T.O. basis set and a first-principles potential. Similar calculations have been made for the https://www.w3.org/1998/Math/MathML"> ( 01 1 ¯ 0 ) https://s3-euw1-ap-pe-df-pch-content-public-p.s3.eu-west-1.amazonaws.com/9780429070914/679f2623-d509-4a65-a488-93e3a3b19d40/content/eq1593.tif" xmlns:xlink="https://www.w3.org/1999/xlink"/> ideal and relaxed surfaces.
