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- W2048363382 abstract "The electronic band structure of chalcopyrite CuFe${mathrm{S}}_{2}$ in the antiferromagnetic phase is calculated by spin-polarized self-consistent-charge discrete-variational $Xensuremath{alpha}$ method. The valence bands consist of many rather narrow bands constructed from S $3p$, Cu $3d$, and majority-spin Fe $3d$ orbitals. The upper valence bands are constituted mainly of Cu $3d$ and Fe $3d$ orbitals. The top of the valence band is at the $X$ point. The conduction bands composed mainly of $4s$ and $4p$ orbitals of Cu and Fe have the bottom at the $ensuremath{Gamma}$ point and the direct gap is 3.1 eV. The narrow bands composed mainly of minority-spin Fe $3d$ orbitals are in the so-called fundamental gap. The direct minimum gap of these $d$ bands is 0.7 eV at the $X$ point. These gap energies are in good agreement with the observed optical spectra. The minimum gap of the minority-spin $d$ bands is indirect and about 0.3 eV. The magnetic moment of an Fe ion is $3.88{ensuremath{mu}}_{B}$, which agrees with the observed value." @default.
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- W2048363382 date "1981-09-15" @default.
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- W2048363382 title "Self-consistent electronic structures of magnetic semiconductors by a discrete variational<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi>X</mml:mi><mml:mi>α</mml:mi></mml:math>calculation. III. Chalcopyrite CuFe<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>S</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>" @default.
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- W2048363382 doi "https://doi.org/10.1103/physrevb.24.3349" @default.
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