Title | Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors |
Publication Type | Journal Article |
Year of Publication | 2017 |
Authors | Singh, P, Harbola, MK, Johnson, DD |
Journal | Journal of Physics-Condensed Matter |
Volume | 29 |
Pagination | 424001 |
Date Published | 10 |
Type of Article | Article |
ISBN Number | 0953-8984 |
Accession Number | WOS:000410106900001 |
Keywords | ab-initio, beta-si3n4, compressibility, crystal, cubic silicon-nitride, density, electronic-structure, physics, self-interaction correction, si3n4, structures, temperature, Van-Leeuwen Barends correction, wide-band semiconductors, x-ray |
Abstract | and electronic band structure of Si3N4 polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to similar to 10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential. |
DOI | 10.1088/1361-648X/aa837b |
Custom 1 | Mapping and Manipulating |