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Abstract <p>Structures, chemical bond parameters, elastic and mechanical properties, vibrational spectra, and second harmonic generation coefficients are calculated for nonlinear optical LiZnO<sub>3</sub>(OH), NaZnCO<sub>3</sub>(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 [ZnCO<sub>3</sub>], [LiOH], [NaOH] units, and strong bonds between them are due to common oxygen atoms from [CO<sub>3</sub>] and [OH]⋯O hydrogen bonds with energies of –82.4&#xa0;kJ/mol and –67.8&#xa0;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 [CO<sub>3</sub>] and [OH] in the high-frequency region along with [MCO<sub>3</sub>] 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.</p>

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First Principles Calculations of Structures, Mechanical and Vibrational Properties of Nonlinear Optical LiZnCO3(OH) and NaZnCO3(OH) Crystals

  • 期刊论文

  • 发表日期：

    2026年4月1日

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  • Yu. N. Zhuravlev,
  • E. V. Gvozdikova

摘要

Abstract

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.