Ab initio calculation of excited state dipole polarizability - Application to the first 1, 3Σ+g,u states of Li 2

2001 ◽  
Vol 17 (3) ◽  
pp. 329-335 ◽  
Author(s):  
M. Mérawa ◽  
M. Rérat
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Dipole Polarizability

Ab-initio calculation of excited state absorption of Cr4+ in Y3Al5O12

1999 ◽  
Vol 74 (25) ◽  
pp. 3755-3757 ◽  
Author(s):  
W. Y. Ching ◽  
Yong-Nian Xu ◽  
B. K. Brickeen
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Excited State Absorption

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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