Electronic structure of the ditelluromercurate(II) Zintl anion. A scattered-wave-X.alpha. study

1987 ◽  
Vol 26 (11) ◽  
pp. 1658-1664 ◽  
Author(s):  
Frank U. Axe ◽  
Dennis S. Marynick
Keyword(s):  
Electronic Structure ◽  
Scattered Wave

Electronic Structure of Grain Boundaries and Interfaces in Polycrystalline Zinc Oxide

1981 ◽  
Vol 5 ◽  
Author(s):  
M. H. Sukkar ◽  
H. L. Tuller ◽  
K. H. Johnson
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
Scattered Wave ◽  
Theoretical Models ◽  
Interface States ◽  
Molecular Orbital Calculations ◽  
Conduction Bands ◽  
Consistent Field ◽  
Self Consistent Field ◽  
Zno Varistors

ABSTRACTPreliminary theoretical models for the electronic structure of grain boundaries and interfaces in polycrystalline ZnO have been constructed on the basis of self-consistent-field X-alpha scattered-wave (SCF-Xα-SW) cluster molecular-orbital calculations. The disposition and character of the interface states, relative to the valence and conduction bands of the otherwise perfect crystalline material, have been studied for clusters representing coordinatively unsaturated Zn surface sites and molecular O2 chemisorption thereon. The possible effects of the resuiting interface states on electron transport at grain boundaries in ZnO varistors have been addressed.

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