Nonlinear optical, dielectric, and piezoelectric properties of hexagonal fluorocarbonates ABCO3F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd, Pb) from first principles

被引：1

作者：

Zhuravlev, Yurii ^{[1
]}

Atuchin, Victor ^{[2
,3
,4
,5
]}

机构：

[1] Kemerovo State Univ, Inst Fundamental Sci, Kemerovo 650000, Russia

[2] Kemerovo State Univ, Res & Dev Dept, Kemerovo 650000, Russia

[3] Novosibirsk State Tech Univ, Dept Ind Machinery Design, Novosibirsk 630073, Russia

[4] Tomsk State Univ, R&D Ctr Adv Elect Technol, Tomsk 634034, Russia

[5] SB RAS, Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk 630090, Russia

来源：

JOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALS | 2025年 / 34卷 / 05期

关键词：

Density functional; first principles; nonlinear optical crystals; dielectric permittivity; piezoelectric constants; nonlinear optical coefficients; birefringence; fluorocarbonates; BORN EFFECTIVE CHARGES; CRYSTALS; BORATE; UV; IMPLEMENTATION; QUALITY; DESIGN; FAMILY;

D O I：

10.1142/S0218863524500127

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Within the density functional theory, the Hartree-Fock/Kohn-Sham-coupled perturbation method using the basis of localized orbitals, the gradient PBE functional with dispersion correction D3(BJ) and hybrid PBE0 and B3LYP functionals, the structural, dielectric, and piezoelectric properties of hexagonal alkali fluorocarbonates ABCO(3)F (A: K, Rb, Cs; B: alkaline earth (Mg, Ca, Sr) and d(10) (Zn, Cd, Pb)) were evaluated. In the series of crystals, fluorocarbonates with lead have the highest values of the calculated components of the dielectric constant tensor, piezoelectric constants, and nonlinear optical (NLO) coefficients.

引用

页数：22

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