scholarly journals Influence of the ab-initio calculation parameters on prediction of energy of point defects in silicon

2015 ◽  
Vol 1 (4) ◽  
pp. 103-108 ◽  
Author(s):  
Mariya G. Ganchenkova ◽  
Irina A. Supryadkina ◽  
Karine K. Abgaryan ◽  
Dmitriy I. Bazhanov ◽  
Ilya V. Mutigullin ◽  
...  
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Calculation

Influence of hydrostatic pressure on the native point defects in wurtzite ZnO: Ab initio calculation

2008 ◽  
Vol 372 (30) ◽  
pp. 5077-5082 ◽  
Author(s):  
Y.Q. Gai ◽  
B. Yao ◽  
Y.F. Li ◽  
Y.M. Lu ◽  
D.Z. Shen ◽  
...  
Keyword(s):  
Hydrostatic Pressure ◽  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Calculation ◽  
Native Point Defects

Ab initio calculation of intrinsic point defects in CuInSe2

2003 ◽  
Vol 64 (9-10) ◽  
pp. 1657-1663 ◽  
Author(s):  
C. Domain ◽  
S. Laribi ◽  
S. Taunier ◽  
J.F. Guillemoles
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Calculation ◽  
Intrinsic Point Defects

AB INITIO CALCULATION OF NH3 SPECTRUM

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Nikolay Zobov ◽  
Andrey Yachmenev ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation

Atomic and Electronic Structure of Boron-Doped Diamond Grain Boundaries Studied by Arhvtem and ab-Initio Calculation

2003 ◽  
Vol 764 ◽  
Author(s):  
Hiroyuki Togawa ◽  
Hideki Ichinose
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Ab Initio Calculation ◽  
Structure Model ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
Transmission Electron ◽  
Diamond Grain ◽  
Electron Energy Loss ◽  
Atomic And Electronic Structure

AbstractAtomic resolution high-voltage transmission electron microscopy and electron energy loss spectroscopy were performed on grain boundaries of boron-doped diamond, cooperated with the ab-initio calculation. Segregated boron in the {112}∑3 boundary was caught by the EELS spectra. The change in atomic structure of the segregated boundary was successfully observed from the image by ARHVTEM. Based on the ARHVTEM image, a segregted structure model was proposed.

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