Self-Consistent Method for Point Defects in Semiconductors: Application to the Vacancy in Silicon

1978 ◽  
Vol 41 (13) ◽  
pp. 895-899 ◽  
Author(s):  
J. Bernholc ◽  
Nunzio O. Lipari ◽  
Sokrates T. Pantelides
Keyword(s):  
Point Defects ◽  
Self Consistent ◽  
Consistent Method ◽  
Defects In Semiconductors

Identification of Chalcogen Defects in Silicon

1985 ◽  
Vol 46 ◽  
Author(s):  
Franz Beeler ◽  
Matthias Scheffler ◽  
Ove Jepsen ◽  
Olle Gunnarsson
Keyword(s):  
Green Function ◽  
Total Energy ◽  
Experimental Research ◽  
Point Defects ◽  
Substitutional Site ◽  
Energy Calculations ◽  
Defect Position ◽  
Self Consistent ◽  
Defects In Semiconductors ◽  
Formation Energies

AbstractWe show how self-consistent total-energy calculations can be used to identify the position of defects in semiconductors. Despite intensive experimental research on S, Se and Te point defects in Si, it has remained unclear whether these impurities occupy substitutional or Td-interstitial sites. Our Green-function total-energy calculations show that the substitutional site is favored by several eV and therefore the stable defect position is identified as substitutional. We further consider the formation energies of distant defect pairs consisting of a substitutional chalcogen and a Si self-interstitial and we study the reaction where the two constituents change places.

scholarly journals Towards B-Spline Atomic Structure Calculations

Atoms ◽  
2021 ◽  
Vol 9 (3) ◽  
pp. 50
Author(s):  
Charlotte Froese Fischer
Keyword(s):  
Atomic Structure ◽  
Bound States ◽  
Virial Theorem ◽  
B Spline ◽  
B Splines ◽  
Self Consistent ◽  
History Of ◽  
Consistent Method ◽  
Atomic Structure Calculations ◽  
Structure Calculations

The paper reviews the history of B-spline methods for atomic structure calculations for bound states. It highlights various aspects of the variational method, particularly with regard to the orthogonality requirements, the iterative self-consistent method, the eigenvalue problem, and the related sphf, dbsr-hf, and spmchf programs. B-splines facilitate the mapping of solutions from one grid to another. The following paper describes a two-stage approach where the goal of the first stage is to determine parameters of the problem, such as the range and approximate values of the orbitals, after which the level of accuracy is raised. Once convergence has been achieved the Virial Theorem, which is evaluated as a check for accuracy. For exact solutions, the V/T ratio for a non-relativistic calculation is −2.

scholarly journals Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon

1998 ◽  
Vol 58 (3) ◽  
pp. 1318-1325 ◽  
Author(s):  
M. J. Puska ◽  
S. Pöykkö ◽  
M. Pesola ◽  
R. M. Nieminen
Keyword(s):  
Point Defects ◽  
Defects In Semiconductors
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