First-principles calculations of the II-VI semiconductor beta-HgS: Metal or semiconductor
2002 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 65, no 15Article in journal (Refereed) Published
Relativistic all-electron full-potential first-principles calculations have been performed in order to study the symmetry of the energy levels around the valence band maximum in the zinc blende II-VI semiconductors beta-HgS, HgSe, and HgTe. It is demonstrated that in general, an inverted band-structure does not necessarily lead to a zero fundamental energy gap for systems with zinc blende symmetry. Specifically, beta-HgS is found to have at the same time an inverted band structure, and a small, slightly indirect, fundamental energy gap. Possibly, the energy levels around the valence band maximum order differently in each of these systems.
Place, publisher, year, edition, pages
2002. Vol. 65, no 15
generalized gradient approximation, band-structure
IdentifiersURN: urn:nbn:se:kth:diva-21484DOI: 10.1103/PhysRevB.65.153205ISI: 000175147100015OAI: oai:DiVA.org:kth-21484DiVA: diva2:340182
QC 201005252010-08-102010-08-10Bibliographically approved