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Ab Initio Studies of the Influence of Pressure on the Structure and Electronic and Elastic Properties of Carbonates of Alkaline and Alkaline-Earth Metals

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Abstract

The influence of pressure on the structural, electronic and elastic properties of K2Ca(CO3)2, K2Mg(CO3)2, Na2Ca2(CO3)3, and Na2Mg(CO3)2 has been studied by methods of the density-functional theory with the gradient РВЕ functional and dispersion correction D3(BJ) in the basis of localized orbitals of the CRYSTAL17 package. Parameters of the equation of state have been determined in the third-order Berch–Murnaghan form; it is shown that the equilibrium volume and compressibility modulus depend linearly on the cation average radius. Under pressure, the widths of the upper valence bands increase maximally in K2Ca(CO3)2 and minimally in Na2Ca2(CO3)3, and the centroids of cationic states shift by ~0.2 eV. The calculated elastic constants and polycrystalline moduli are found to increase with a decrease in the cation average radius. The shear modulus for K2Ca(CO3)2 and K2Mg(CO3)2 decreases with an increase in pressure, which leads to anomalous behavior of the longitudinal and transverse velocities of an acoustic wave.

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  1. Kemerovo State University, 650000, Kemerovo, Russia

    Yu. N. Zhuravlev

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Translated by A. Sin’kov

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Zhuravlev, Y.N. Ab Initio Studies of the Influence of Pressure on the Structure and Electronic and Elastic Properties of Carbonates of Alkaline and Alkaline-Earth Metals. Phys. Solid State 64, 405–415 (2022). https://doi.org/10.1134/S106378342208008X

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