Authors: Yu.I. Polygalov, S.A. Shepeleva

Title of the article: Electrostatic potentials and energy in crystalline media

Year: 2021, Issue: 3, Pages: 74-83

Branch of knowledge: 25.00.10 Geophysics, geophysical methods of prospecting for minerals

Index UDK: 539.8

DOI: 10.26730/1999-4125-2021-3-74-83

Abstract: The electrostatics of slab layers based on compounds A^1 B^3 C_2^6 with a chalcopyrite lattice is considered. An elementary rectangular cell of slab layers is constructed that satisfies the convergence condition when calculating electrostatic potentials using the Monkhorst method. It is shown that the electrostatic potentials on the ions and the energy of the layers in the near-surface region of the slab increase in modulus and converge to the volume values at a distance of ~ 2 nm from the surface of the slab. It was found that at a fixed value of tetragonal compression ϒ with increasing anionic displacement δ there is a growth of the modulus potentials on the anions and monovalent cations, and a noticeable drop in trivalent cations. It is shown that the layer electrostatic potentials and the Coulomb energies of the slab layers decrease in modulus with an increase in the anionic displacement. A comparison of our calculations of volume energies by the Monkhorst and Ewald method shows their coincidence with an accuracy of up to the fifth decimal place.

Key words: crystalline media ion potentials layer energy Monkhorst and Ewald methods tetragonal compression anion displacement chalcopyrite lattice

Receiving date: 13.03.2021

Publication date: 02.07.2021

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