Physics – Condensed Matter – Disordered Systems and Neural Networks
Scientific paper
2003-12-12
Physics
Condensed Matter
Disordered Systems and Neural Networks
16 pages, 11 Postscript figures, To appear in Phys. Rev. B
Scientific paper
10.1103/PhysRevB.69.085207
We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to the experiments, we systematically study the dependence of electron localization on basis set, density functional and spin polarization using the first principles density functional code Siesta. We briefly compare three different schemes for characterizing localization: information entropy, inverse participation ratio and spatial variance. Our results show that to accurately describe defect structures within self consistent density functional theory, a rich basis set is necessary. Our study revealed that the localization of the wave function associated with the defect states decreases with larger basis sets and there is some enhancement of localization from GGA relative to LDA. Spin localization results obtained via LSDA calculations, are in reasonable agreement with experiment and with previous LSDA calculations on a-Si:H models.
Atta-Fynn Raymond
Biswas Parthapratim
Drabold David A.
Ordejon Pablo
No associations
LandOfFree
Systematic Study of Electron Localization in an Amorphous Semiconductor does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Systematic Study of Electron Localization in an Amorphous Semiconductor, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Systematic Study of Electron Localization in an Amorphous Semiconductor will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-580453