Ab initio simulation of the influence of zirconium impurity ions on the atomic and electronic structure of BaTiO3

2010 ◽  
Vol 55 (10) ◽  
pp. 1443-1446 ◽  
Author(s):  
A. N. Chibisov
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Simulation ◽  
Impurity Ions ◽  
Atomic And Electronic Structure

AB initio calculation of the atomic and electronic structure for Sb adsorbed on GaAs(110)

1993 ◽  
Vol 43 (9-10) ◽  
pp. 1003-1007 ◽  
Author(s):  
Wolf Gero Schmidt ◽  
Bernd Wenzien ◽  
Friedhelm Bechstedt
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Atomic And Electronic Structure

Ab initio calculations of the atomic and electronic structure of MgF2 (011) and (111) surfaces

Open Physics ◽  
2011 ◽  
Vol 9 (2) ◽  
Author(s):  
Anna Vassilyeva ◽  
Robert Eglitis ◽  
Eugene Kotomin ◽  
Alma Dauletbekova
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Optical Band Gap ◽  
Computer Code ◽  
Basis Set ◽  
Considerable Decrease ◽  
Exchange Correlation ◽  
Ionic Nature ◽  
Gaussian Basis Set ◽  
Atomic And Electronic Structure

AbstractThe results of ab initio slab calculations of surface relaxations, rumplings and charge distribution for the different terminations of the MgF2 (011) and (111) polar surfaces are presented and discussed. We have employed the computer code CRYSTAL with the Gaussian basis set and the hybrid B3PW exchange-correlation functional. Despite the ionic nature of the chemical bonding at both surfaces, a considerable decrease of the optical band gap is predicted (1.3 eV or 10%) for the (111) surface as compared to the bulk.

Ab-Initio Molecular Dynamics Approach to the Study of Grain Boundaries in Semiconductors

1988 ◽  
Vol 141 ◽  
Author(s):  
E. Tarnow ◽  
P. D. Bristowe ◽  
J. D. Joannopoulos ◽  
M. C. Payne
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Local Density ◽  
Ab Initio Molecular Dynamics ◽  
Local Density Of States ◽  
High Angle ◽  
Surface Information ◽  
Atomic And Electronic Structure ◽  
Translation State

AbstractUsing an ab-initio molecular dynamics approach based on the Car-Parrinello method, the detailed atomic and electronic structure of a high-angle grain boundary in germanium is determined by investigating its energy-translation surface. Information concerning the coordination of the lowest energy configuration, its translation state, volume change, structure factor and local density of states is obtained.

Diamond (111) and (100) surface: ab initio study of the atomic and electronic structure

1996 ◽  
Vol 37 (1-3) ◽  
pp. 158-161 ◽  
Author(s):  
A. Scholze ◽  
W.G. Schmidt ◽  
P. Käckell ◽  
F. Bechstedt
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Atomic And Electronic Structure
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