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Excitation spectra and ground-state properties from density-functional theory for the inverted band-structure systems beta-HgS, HgSe, and HgTe
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0001-7788-6127
2002 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 66, no 3Article in journal (Refereed) Published
Abstract [en]

We have performed a systematic density-functional study of the mercury chalcogenide compounds beta-HgS, HgSe, and HgTe using an all-electron full-potential linear muffin-tin orbital method. We find that, in the zinc-blende structure, both HgSe and HgTe are semimetals whereas beta-HgS has a small spin-orbit-induced band gap. Our calculated relativistic photoemission and inverse photoemission spectra reproduce very well the most recently measured spectra, as do also our theoretical optical spectra. In contrast to the normal situation, we find that the local density approximation to the density functional gives calculated equilibrium volumes in much better agreement with experiment than does the generalized gradient corrected functional. We also address the problem of treating relativistic p electrons with methods based on a scalar-relativistic basis set and show that the effect is rather small for the present systems.

Place, publisher, year, edition, pages
2002. Vol. 66, no 3
Keyword [en]
optical-properties, photoemission, spectroscopy, metal
URN: urn:nbn:se:kth:diva-21800DOI: 10.1103/PhysRevB.66.035117ISI: 000177338500050OAI: diva2:340498
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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