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- W2006202397 abstract "The electronic band structure of a hypothetical compound ${mathrm{BeCN}}_{2}$ in the chalcopyrite structure has been calculated using the linear-muffin-tin-orbital method and the local-density approximation (LDA) for exchange and correlation. The calculations predict a lattice constant of 3.67 Ar{}, a bulk modulus of 315 GPa, and a cohesive energy of 6.1 eV/atom. The band gap is found to be nearly direct at the ensuremath{Gamma} point. The conduction-band minimum, which occurs at k=2ensuremath{pi}/a(0.89,0,0), is only 0.03 eV below the lowest conduction-band state at the ensuremath{Gamma} point. The minimum band gap is estimated to be 5.7 eV including corrections beyond the LDA. The band-gap hydrostatic deformation potential is calculated to be 0.4 eV." @default.
- W2006202397 created "2016-06-24" @default.
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- W2006202397 date "1992-01-15" @default.
- W2006202397 modified "2023-09-25" @default.
- W2006202397 title "Electronic structure of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>BeCN</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: A proposed nearly direct wide-band-gap semiconductor" @default.
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- W2006202397 doi "https://doi.org/10.1103/physrevb.45.1485" @default.
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