Ab initio cluster calculations on the electronic structure of oxygen vacancies at the polar ZnO(0001̄) surface and on the adsorption of H2, CO, and CO2 at these sites

2006 ◽  
Vol 8 (13) ◽  
pp. 1482 ◽  
Author(s):  
Karin Fink
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Oxygen Vacancies ◽  
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

Oxygen vacancies in tetragonal ZrO2: ab initio embedded cluster calculations

2003 ◽  
Vol 69 (2-4) ◽  
pp. 629-632 ◽  
Author(s):  
Andrey A. Safonov ◽  
Alexander A. Bagatur’yants ◽  
Anatoli A. Korkin
Keyword(s):  
Ab Initio ◽  
Oxygen Vacancies ◽  
Tetragonal Zro2 ◽  
Cluster Calculations

AB initio cluster calculations of the electronic structure of crystalline BeF2

1983 ◽  
Vol 45 (6) ◽  
pp. 487-490 ◽  
Author(s):  
K.L. Bedford
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Cluster Calculations

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

scholarly journals Ab initio embedded cluster calculations of the electronic structure and properties of the Yb charge transfer luminescence centres

2009 ◽  
Vol 2 (2) ◽  
pp. 559-565 ◽  
Author(s):  
D. Krasikov ◽  
V. Mikhailin ◽  
A. Scherbinin
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Ab Initio ◽  
Structure And Properties ◽  
Cluster Calculations

Ab initio electronic structure calculation of oxygen vacancies in rutile titanium dioxide

2007 ◽  
Vol 178 (5-6) ◽  
pp. 319-325 ◽  
Author(s):  
F HOSSAIN ◽  
G MURCH ◽  
L SHEPPARD ◽  
J NOWOTNY
Keyword(s):  
Titanium Dioxide ◽  
Electronic Structure ◽  
Ab Initio ◽  
Oxygen Vacancies ◽  
Structure Calculation ◽  
Electronic Structure Calculation ◽  
Rutile Titanium Dioxide ◽  
Ab Initio Electronic Structure

Electronic structure of CH3CN and CH3NC : ab initio result

1972 ◽  
Vol 11 (2) ◽  
pp. 185-189 ◽  
Author(s):  
Tae-Kyu Ha
Keyword(s):  
Electronic Structure ◽  
Ab Initio

Electronic structure and optical constants of CsPbCl3: The effect of approaches within ab initio calculations in relation to X-ray spectroscopy experiments

2021 ◽  
pp. 124216
Author(s):  
Tuan V. Vu ◽  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
Khang D. Pham ◽  
O.V. Parasyuk ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Optical Constants ◽  
X Ray
Sign in / Sign up

Export Citation Format

Share Document