LargeScale FirstPrinciples Electronic Structure Calculations for Silicon Nanostructures
Abstract
We have performed largescale firstprinciples calculations for Si nanostructures constructing from 1000 ∼ 10,000 atoms by employing a massively parallel computer. As examples of practical applications, we show the results of the calculated electronic structures for nanometersize Si quantum dots and Si nanowires. As the size of the systems becomes larger, the band structure becomes more complex. However, in the extremely large size limit, the electronic structure becomes rather simple, so that one can easily understand it by simple electrostatics or effective mass theory.
 Publication:

Physics of Semiconductors: 30th International Conference on the Physics of Semiconductors
 Pub Date:
 December 2011
 DOI:
 10.1063/1.3666671
 Bibcode:
 2011AIPC.1399..909I
 Keywords:

 electronic structure;
 electrostatics;
 finite difference methods;
 density functional theory;
 71.23.Cq;
 41.20.Cv;
 02.70.Bf;
 71.15.Mb;
 Amorphous semiconductors metallic glasses glasses;
 Electrostatics;
 Poisson and Laplace equations boundaryvalue problems;
 Finitedifference methods;
 Density functional theory local density approximation gradient and other corrections