Dielectrics

DFT studies of nonlinear optical,piezoelectric, and photoelastic properties of hexagonal M$_2$(NO$_3$)(OH)$_3$ (M = Sr, Ba)

Yu. N. Zhuravlev, E. V. Gvozdikova

Kemerovo State University

Abstract: Within the framework of density functional theory, the structural, electronic, vibrational, dielectric, elastic, and piezoleastic properties of hexagonal Sr$_2$(NO$_3$)(OH)$_3$, Ba$_2$(NO$_3$)(OH)$_3$ are calculated using the coupled perturbed Hartree-Fock/Kohn-Sham method in a localized orbital basis set, employing the gradient-corrected PBE functional with D3(BJ) dispersion correction and the hybrid PBE0 and B3LYP functionals. Correlations between microscopic structural and macroscopic nonlinear optical, mechanical, and electromechanical characteristics are established based on the data obtained from the first principles.

Keywords: density functional, NLO crystals, dielectric constant, SGH coefficients, elastic constants, piezoelectric constants, nitrate hydroxides.

Received: 09.04.2025
Revised: 14.07.2025
Accepted: 16.07.2025

DOI: 10.61011/FTT.2025.07.61172.74-25

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