A scalar-relativistic extension of the linear combination of Gaussian-type orbitals local density functional method: application to AuH, AuCl and Au2

1992 ◽  
Vol 199 (5) ◽  
pp. 491-496 ◽  
Author(s):  
Oliver D. Häberlen ◽  
Notker Rösch
Keyword(s):  
Linear Combination ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Method ◽  
Functional Method ◽  
Gaussian Type ◽  
Relativistic Extension ◽  
Local Density Functional

Theoretical Investigations of the Energy Levels of Defects in Germanium

2005 ◽  
Vol 108-109 ◽  
pp. 697-702 ◽  
Author(s):  
R. Jones ◽  
A. Carvalho ◽  
J. Coutinho ◽  
Vitor J.B. Torres ◽  
Sven Öberg ◽  
...  
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Energy Levels ◽  
Density Functional Method ◽  
Functional Method ◽  
Band Gaps ◽  
Donor And Acceptor ◽  
Theoretical Investigations ◽  
Local Density Functional ◽  
Experimental Values

The donor and acceptor levels of defects in Ge as well as in Si are found using a local density functional method applied to large H-terminated defective clusters. The surfaces of the clusters are modified so that their band gaps are aligned with experimental values. It is shown that the resulting energies of the first donor and acceptor levels are within about 0.2 eV of the experimental values.

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