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

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
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