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First-Principle Investigation of AlSi2P and GaGe2As Crystals

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Russian Physics Journal Aims and scope

Equilibrium parameters of the crystal lattice are obtained by the methods of density functional theory. The electronic structure and vibrational properties of hypothetical AlSi2P and GaGe2As crystals, analogs of the superhard BC2N crystal, has been studied. The energy band structure, long-wave oscillation frequencies at point Г, elastic moduli, Poisson's ratio, and microhardness are calculated. The role of group IV elements is established and the contributions of the vibrations of individual atoms to the vibrational modes of the crystal are determined.

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Authors and Affiliations

  1. Kemerovo State Medical University, Kemerovo, Russia

    Yu. M. Basalaev & O. G. Basalaeva

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  1. Yu. M. Basalaev
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  2. O. G. Basalaeva
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Correspondence to Yu. M. Basalaev.

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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 120–126, October, 2022.

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Basalaev, Y.M., Basalaeva, O.G. First-Principle Investigation of AlSi2P and GaGe2As Crystals. Russ Phys J 65, 1738–1745 (2023). https://doi.org/10.1007/s11182-023-02824-4

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  • DOI: https://doi.org/10.1007/s11182-023-02824-4

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