Point Defects in Crystals: A Quantum Chemical Methodology and its Application
- Robert N. Schock
Published Online: 18 MAR 2013
Copyright 1985 by the American Geophysical Union.
Point Defects in Minerals
How to Cite
Anderson, A. B. (1985) Point Defects in Crystals: A Quantum Chemical Methodology and its Application, in Point Defects in Minerals (ed R. N. Schock), American Geophysical Union, Washington, D. C.. doi: 10.1029/GM031p0018
- Published Online: 18 MAR 2013
- Published Print: 1 JAN 1985
Print ISBN: 9780875900568
Online ISBN: 9781118664070
- Mineralogical chemistry—Congresses;
Theoretical methods for studying minerals and defects are briefly surveyed. The author's atom superposition and electron delocalization molecular orbital (ASED-MO) theory is introduced. using this theory and cluster models, the author has recently calculated and discussed structural and electronic properties for wustite, hematite, magnetite, molybdite, bismite, bunsenite and α-quartz. The valence features of optical and photoemission spectra predicted by these calculations are in good agreement with experiment. This work is discussed. The conducting bronze behavior of oxygen deficient molybdite is explained. Finally, a new model is introduced for determining structures of clusters of defects in wustite, Fe1−xO.