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BAND STRUCTURE OF BePb–V2 PNICTIDES: AB INITIO CALCULATIONS

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Abstract

The electronic structure of BePb–V2 crystals (V = N, P, As, Sb) with chalcopyrite structure is studied. The energy band structure and valence electron deformation density maps are calculated within the generalized gradient approximation (GGA). All the crystals are shown to be direct band gap semiconductors with band gaps Eg < 2 eV and negative crystal-field splitting values (eV): 1.98, –0.23 (BePbN2); 1.53, –0.31 (BePbP2); 1.29, –0.31 (BePbAs2); 0.73, –0.14 (BePbSb2).

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Authors and Affiliations

  1. Kemerovo State Medical University, Kemerovo, Russia

    Yu. M. Basalaev, O. G. Basalaeva & E. V. Prosvirkina

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  1. Yu. M. Basalaev
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  2. O. G. Basalaeva
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  3. E. V. Prosvirkina
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Correspondence to Yu. M. Basalaev.

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Russian Text © The Author(s), 2022, published in Zhurnal Strukturnoi Khimii, 2022, Vol. 63, No. 4, pp. 478-482.https://doi.org/10.26902/JSC_id90385

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Basalaev, Y.M., Basalaeva, O.G. & Prosvirkina, E.V. BAND STRUCTURE OF BePb–V2 PNICTIDES: AB INITIO CALCULATIONS. J Struct Chem 63, 588–592 (2022). https://doi.org/10.1134/S0022476622040096

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