Ab-initio cluster calculations of hole transport and activator excitation in CsI:Tl and CsI:Na

2002 ◽  
Author(s):  
S.E. Derenzo ◽  
M.J. Weber
Keyword(s):  
Ab Initio ◽  
Hole Transport ◽  
Cluster Calculations

Boron Segregation on the ${\rm Si}(111)\sqrt{3} \times \sqrt{3}{\rm R}30^\circ$ Surface

2003 ◽  
Vol 10 (02n03) ◽  
pp. 201-205 ◽  
Author(s):  
Hongqing Shi ◽  
M. W. Radny ◽  
P. V. Smith
Keyword(s):  
Plane Wave ◽  
Ab Initio ◽  
Density Functional ◽  
Strong Support ◽  
Am1 Calculations ◽  
Segregation Energy ◽  
Additional Information ◽  
Boron Segregation ◽  
Cluster Calculations ◽  
Functional Code

In this paper we report the results of calculations of the energies associated with the segregation of boron on the [Formula: see text] surface. These calculations have been carried out using the plane wave pseudopotential density functional code fhi98md in a periodic slab formalism. The segregation energy is predicted to be -0.77 eV. This prediction is intermediate between the "experimentally determined" values of -0.33 eV and -0.48 eV, and the values of -1.83 eV and -2.10 eV determined from AM1 cluster calculations. Additional information has been obtained by performing ab initio density functional cluster calculations using the Gaussian98 code. These latter results indicate that the AM1 calculations significantly overestimate the segregation energy of boron on the [Formula: see text] surface. They also provide strong support for the fhi98md calculations.

Quantum Mechanical Cluster Calculations of Solids: The ab initio Perturbed Ion Method

1992 ◽  
pp. 605-618 ◽  
Author(s):  
V. Luaña ◽  
M. Flórez ◽  
E. Francisco ◽  
A. M. Pendás ◽  
J. M. Recio ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Cluster Calculations

Ab initio cluster calculations of the chemisorption of hydrogen on the Si(111)√3 × √3R30°-B surface

1997 ◽  
Vol 394 (1-3) ◽  
pp. 235-249 ◽  
Author(s):  
Sanwu Wang ◽  
M.W. Radny ◽  
P.V. Smith
Keyword(s):  
Ab Initio ◽  
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
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