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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

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 (FP-LMTO) method. We find that, in the zinc-blende structure, both HgSe and HgTe are semimetals whereas $\beta$-HgS...

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Detalles Bibliográficos
Autores principales: Delin, A, Klüner, T
Lenguaje:eng
Publicado: 2002
Materias:
XX
Acceso en línea:http://cds.cern.ch/record/646468
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author Delin, A
Klüner, T
author_facet Delin, A
Klüner, T
author_sort Delin, A
collection CERN
description 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 (FP-LMTO) 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 (PES and IPES, respectively) 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 (LDA) to the density functional gives calculated equilibrium volumes in much better agreement with experiment than does the generalized gradient corrected functional (GGA). 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.
id cern-646468
institution Organización Europea para la Investigación Nuclear
language eng
publishDate 2002
record_format invenio
spelling cern-6464682019-09-30T06:29:59Zhttp://cds.cern.ch/record/646468engDelin, AKlüner, TExcitation spectra and ground-state properties from density functional theory for the inverted band-structure systems $\beta$-HgS, HgSe, and HgTeXXWe 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 (FP-LMTO) 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 (PES and IPES, respectively) 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 (LDA) to the density functional gives calculated equilibrium volumes in much better agreement with experiment than does the generalized gradient corrected functional (GGA). 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.IC-2002-38oai:cds.cern.ch:6464682002
spellingShingle XX
Delin, A
Klüner, T
Excitation spectra and ground-state properties from density functional theory for the inverted band-structure systems $\beta$-HgS, HgSe, and HgTe
title Excitation spectra and ground-state properties from density functional theory for the inverted band-structure systems $\beta$-HgS, HgSe, and HgTe
title_full Excitation spectra and ground-state properties from density functional theory for the inverted band-structure systems $\beta$-HgS, HgSe, and HgTe
title_fullStr Excitation spectra and ground-state properties from density functional theory for the inverted band-structure systems $\beta$-HgS, HgSe, and HgTe
title_full_unstemmed Excitation spectra and ground-state properties from density functional theory for the inverted band-structure systems $\beta$-HgS, HgSe, and HgTe
title_short Excitation spectra and ground-state properties from density functional theory for the inverted band-structure systems $\beta$-HgS, HgSe, and HgTe
title_sort excitation spectra and ground-state properties from density functional theory for the inverted band-structure systems $\beta$-hgs, hgse, and hgte
topic XX
url http://cds.cern.ch/record/646468
work_keys_str_mv AT delina excitationspectraandgroundstatepropertiesfromdensityfunctionaltheoryfortheinvertedbandstructuresystemsbetahgshgseandhgte
AT klunert excitationspectraandgroundstatepropertiesfromdensityfunctionaltheoryfortheinvertedbandstructuresystemsbetahgshgseandhgte