DPG Phi
Verhandlungen
Verhandlungen
DPG

Regensburg 2000 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe

HL: Halbleiterphysik

HL 42: Elektronentheorie

HL 42.6: Vortrag

Freitag, 31. März 2000, 11:45–12:00, H14

Quasiparticle calculations of the band structure of HgSe, HgTe and β-HgS — •Andrzej Fleszar and Werner Hanke — Theoretische Physik I, Uni Würzburg, 97074 Würzburg

HgSe, HgTe and β-HgS are materials for which the LDA band structure brakes down dramatically. In all of them the (negative) gap is about 5 times too big, in HgSe and HgTe the spin-orbit splitting is ∼ 0.2 eV too small and in β-HgS the ordering of Γ7 and Γ8 states is reversed, thus leading to an ’exotic’ insulating configuration. In a recent GW quasiparticle calculation for HgSe [1] the obtained band structure was apparently similar to the experimentally acepted model. It was suggested in that paper that the Γ7 and Γ6 states are in a different ordering as experimentally accepted. In our paper we reproduce the results of [1] for HgSe and, in addition, calculate the quasiparticle GW bands for HgTe and β-HgS. We show that in none of these materials the GW band structure works fully satisfactory. Although it largely improves the (negative) energy gaps, the remaining difference with experiment is still pronounced and the spin-orbit splittings are not corrected.

[1] M.Rohlfing and S.G.Louie, Phys. Rev. B 57, R9392 (1998).

100% | Mobil-Ansicht | English Version | Kontakt/Impressum/Datenschutz
DPG-Physik > DPG-Verhandlungen > 2000 > Regensburg