Structures, chemical bond parameters, elastic and mechanical properties, vibrational spectra, and second harmonic generation coefficients are calculated for nonlinear optical LiZnO3(OH), NaZnCO3(OH) crystals within density functional and Hartree–Fock theories with gradient PBE and hybrid PBE0, B3LYP functionals in the localized atomic orbital basis set using the CRYSTAL program package. The layered structure of the crystals is shown to contain basic ZnCO3, LiOH, NaOH units, and strong bonds between them are due to common oxygen atoms from CO3 and OH⋯O hydrogen bonds with energies of –82.4 kJ/mol and –67.8 kJ/mol. The calculated bulk modulus of rigidity exceeds the shear modulus, which characterize the materials as plastic. Their infrared and Raman spectra contain high-intensity vibrational modes of CO3 and OH in the high-frequency region along with MCO3 and MOH (M - Li, Na, Zn) modes in the low-frequency region. Second harmonic generation coefficients are 4.5 and 3.2×KDP, while birefringence values are 0.15 and 0.12.
Zhuravlev et al. (Wed,) studied this question.