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2009 | 116 | 5 | 954-955
Article title

Influence of Spin-Orbit Interaction on Band Structure and Elastic Properties of PbTe

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EN
Abstracts
EN
Inclusion of spin-orbit interaction in density functional theory calculations of PbTe band structure leads to wrong results concerning the symmetry of valence and conduction band wave functions. Using two ab initio codes: OpenMX and Quantum Espresso we show that changing the spin-orbit coupling strength in pseudopotentials for Pb it is possible to obtain proper energy gap and wave functions of proper symmetries.
Keywords
Contributors
author
  • Institute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warsaw, Poland
  • Institute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warsaw, Poland
References
  • 1. K. Hummer, A. Grüneis, G. Kresse, Phys. Rev. B 75, 195211 (2007)
  • 2. M. Städele, M. Moukara, J.A. Majewski, P. Vogl, Phys. Rev. B 59, 10031 (1999)
  • 3. S.-H. Wei, A. Zunger, Phys. Rev. B 55, 13605 (1997)
  • 4. http://www.openmx-sqare.org
  • 5. http://www.pwscf.org
  • 6. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv116n562kz
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