Ab initio calculation of formation and migration volumes for vacancies in Li and Na

1997 ◽  
Vol 55 (9) ◽  
pp. 5772-5777 ◽  
Author(s):  
U. Breier ◽  
V. Schott ◽  
M. Fähnle
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
And Migration

Ab-initio calculation of formation and migration energies of intrinsic defects in BaF2

2014 ◽  
Vol 179 ◽  
pp. 25-28 ◽  
Author(s):  
P.W.O. Nyawere ◽  
S. Scandolo ◽  
N.W. Makau ◽  
G.O. Amolo
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Intrinsic Defects ◽  
And Migration

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.

scholarly journals Ab Initio Calculation of Surface Thermochemistry for Popular Solid Transition Metal-Based Species

ACS Omega ◽  
2021 ◽  
Author(s):  
Muhammad Fahad Arshad ◽  
Ling-Nan Wu ◽  
Achraf El Kasmi ◽  
Wu Qin ◽  
Zhen-Yu Tian
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Ab Initio Calculation
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