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<p>Lithium cadmium borate (LiCdBO<sub>3</sub>) is a wide-bandgap, noncentrosymmetric borate with strong piezoelectric and nonlinear optical responses, making it a promising functional material for sensors, actuators, and photonic devices. Using first-principles calculations, we investigate its structural, elastic, dielectric, piezoelectric, and second-harmonic-generation (SHG) properties. Geometry optimization reveals a layered arrangement of nonequivalent Li–BO<sub>3</sub> and Cd–BO<sub>3</sub> units, producing distinct charge states and strong ionic bonding. This structure leads to pronounced elastic anisotropy, high polycrystalline moduli, and significant ionic contributions to the dielectric and piezoelectric tensors. The direct piezoelectric coefficient <i>e</i><sub>11</sub> exceeds that of <i>α</i>-quartz by more than threefold, while the SHG coefficients surpass the benchmark KH<sub>2</sub>PO<sub>4</sub> (KDP). Combined with the large bandgap and mechanical robustness, LiCdBO<sub>3</sub> exhibits a favorable combination of properties for electromechanical and photonic applications.</p> Graphical Abstract <p></p>

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Electromechanical and Nonlinear Optical Properties of LiCdBO3: First-Principles Insights into a Functional Hexagonal Borate

  • 期刊论文

  • 发表日期：

    2026年4月22日

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  • Yu.N. Zhuravlev,
  • Z. Y. Khattari

摘要

Lithium cadmium borate (LiCdBO3) is a wide-bandgap, noncentrosymmetric borate with strong piezoelectric and nonlinear optical responses, making it a promising functional material for sensors, actuators, and photonic devices. Using first-principles calculations, we investigate its structural, elastic, dielectric, piezoelectric, and second-harmonic-generation (SHG) properties. Geometry optimization reveals a layered arrangement of nonequivalent Li–BO3 and Cd–BO3 units, producing distinct charge states and strong ionic bonding. This structure leads to pronounced elastic anisotropy, high polycrystalline moduli, and significant ionic contributions to the dielectric and piezoelectric tensors. The direct piezoelectric coefficient e11 exceeds that of α-quartz by more than threefold, while the SHG coefficients surpass the benchmark KH2PO4 (KDP). Combined with the large bandgap and mechanical robustness, LiCdBO3 exhibits a favorable combination of properties for electromechanical and photonic applications.

Graphical Abstract