Electronic structure of bond-centred hydrogen and muonium in III–V compound semiconductors: Ab initio cluster calculations

1991 ◽  
Vol 64 (1-4) ◽  
pp. 567-572 ◽  
Author(s):  
Dj. M. Maric ◽  
S. Vogel ◽  
P. F. Meier ◽  
T. A. Claxton ◽  
S. F. J. Cox
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Compound Semiconductors ◽  
Cluster Calculations

Electronic structure of a-Si3N4 : AB initio cluster calculations and soft X-ray emission spectroscopy study

1989 ◽  
Vol 114 ◽  
pp. 495-497 ◽  
Author(s):  
E.P. Domashevskaya ◽  
Yu.K. Timoshenko ◽  
V.A. Terekhov ◽  
E.N. Desyatirikova ◽  
E.Yu. Bulycheva ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Emission Spectroscopy ◽  
Spectroscopy Study ◽  
X Ray ◽  
Cluster Calculations

Theory of Dislocations in SiC: The Effect of Charge on Kink Migration

2006 ◽  
Vol 527-529 ◽  
pp. 321-326
Author(s):  
T.A.G. Eberlein ◽  
R. Jones ◽  
A.T. Blumenau
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Forward Bias ◽  
Compound Semiconductors ◽  
Stacking Fault ◽  
Computing Power ◽  
Dislocation Glide ◽  
Partial Dislocations ◽  
Fault Growth ◽  
Atomic And Electronic Structure

Under forward bias bipolar 4H- and 6H-SiC devices are known to degrade rapidly through stacking fault formation and expansion in the basal plane. It is believed that the ob- served rapid stacking fault growth is due to a recombination-enhanced dislocation glide (REDG) mechanism at the bordering partial dislocations. This degradation phenomenon has generated considerable interest in the involved dislocations — in particular in their atomic and electronic structure, but also in the mechanisms of their glide motion. Fortunately, nowadays advances in computing power and in theoretical methodology allow the ab initio based modelling of some aspects of the problem. This paper therefore gives a brief review of recent activities in this field, and further discusses some general problems of ab initio based modelling of dislocations in compound semiconductors.

Electronic structure and optical properties of CuWO4: An ab initio study

2012 ◽  
Vol 63 ◽  
pp. 163-167 ◽  
Author(s):  
M.V. Lalić ◽  
Z.S. Popović ◽  
F.R. Vukajlović
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study

Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study

2009 ◽  
Vol 609 ◽  
pp. 239-242
Author(s):  
A.E. Merad ◽  
M.B. Kanoun
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Full Relaxation ◽  
Relaxation Procedure ◽  
Ternary Carbides

The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.

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