TY - JOUR
T1 - Simplified electrostatic model for band-gap underestimates in the local-density approximation
AU - Carlsson, A. E.
PY - 1985
Y1 - 1985
N2 - An estimate of the undercounted electrostatic energy terms in local-density-functional total-energy calculations for nonmetallic systems with separated electron-hole pairs is used to derive a simplified correction to density-functional theory band gaps. The correction is evaluated for Ne, Ar, Kr, LiF, NaCl, CsCl, MgO, CaS, BaS, C, AlP, and Si. The band-gap errors are reduced from 40 50 % to 10 15 % for most of the systems studied. Conduction-band corrections are shown to be nearly as large as valence-band corrections in free-electron-like semiconductors.
AB - An estimate of the undercounted electrostatic energy terms in local-density-functional total-energy calculations for nonmetallic systems with separated electron-hole pairs is used to derive a simplified correction to density-functional theory band gaps. The correction is evaluated for Ne, Ar, Kr, LiF, NaCl, CsCl, MgO, CaS, BaS, C, AlP, and Si. The band-gap errors are reduced from 40 50 % to 10 15 % for most of the systems studied. Conduction-band corrections are shown to be nearly as large as valence-band corrections in free-electron-like semiconductors.
UR - http://www.scopus.com/inward/record.url?scp=0347295253&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.31.5178
DO - 10.1103/PhysRevB.31.5178
M3 - Article
AN - SCOPUS:0347295253
SN - 0163-1829
VL - 31
SP - 5178
EP - 5182
JO - Physical Review B
JF - Physical Review B
IS - 8
ER -