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• W2004696568 abstract "Density functional theory (DFT) calculations of the electronic structure of Pb${}_{1ensuremath{-}x}$Mn${}_{x}$Te were performed using the OpenMX package with fully relativistic pseudopotentials. Because of the underestimation of the band gap in DFT, ``bare'' DFT calculations give a wrong order of bands at the $L$ point. Correct band structures of both PbTe and Pb${}_{1ensuremath{-}x}$Mn${}_{x}$Te as well as correct pressure coefficients of the fundamental gap are obtained by tuning the strength of the spin-orbit coupling for $6p$(Pb) orbitals. The results confirm the critical role of the valence band maximum at the $ensuremath{Sigma}$ point in the transport properties of $p$-PbTe and $p$-Pb${}_{1ensuremath{-}x}$Mn${}_{x}$Te. With the increasing content of Mn in Pb${}_{1ensuremath{-}x}$Mn${}_{x}$Te the band gap at $L$ increases while the indirect $L$-$ensuremath{Sigma}$ band decreases. The energies of $L$ and $ensuremath{Sigma}$ maxima are equal for $9%$ of Mn. These results confirm previous empirical interpretations of experimental data. The role of internal distortions due to the lattice mismatch and the influence of Mn on spin properties of free carriers are analyzed." @default.
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• W2004696568 date "2011-03-24" @default.
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• W2004696568 title "Calculated electronic structure of Pb<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>Mn<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>Te<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=…" @default.
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• W2004696568 doi "https://doi.org/10.1103/physrevb.83.115206" @default.
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