Abstract
The spin-polarized second harmonic generation (SHG) of the recently synthesized CaCoSO single crystal is performed based on the calculated electronic band structure. The calculation reveals that the spin-up (↑) channel of CaCoSO possesses a direct energy gap (Γv-Γc) of about 2.187 eV, 1.187 eV (Kv-Kc) for the spin-down (↓) channel and an indirect gap (Γv-Kc) of about 0.4 eV for the spin-polarized CaCoSO single crystal. The linear optical properties obtained reveal that the recently synthesized crystal exhibits considerable anisotropy with negative uniaxial anisotropy and birefringence favor to enhance the SHG. We have calculated the three non-zero tensor components of the SHG and found the is the dominat component, one with a large SHG of about (d33 = 6.936 pm/V at λ = 1064 nm), the half value of KTiOPO4 (KTP). As the values of (↑) < (↓) < spin-polarized are related to the values of the energy gap of (↑) 2.187 eV> (↓) 1.187 eV> spin-polarized gap 0.4 eV; therefore, a smaller energy gap gives better SHG performance. Furthermore, the microscopic first hyperpolarizability, βijk, is calculated.
Highlights
IR NLO material, Na2ZnGe2S6, which exhibits excellent properties including a wide transparent region, a large band gap, and especially a balance between the strong NLO coefficient (30 ×KDP) and high LDT (6 ×AgGaS2), which indicate a promising application in the IR region
We aim to find new materials without inversion symmetry and possessing considerable second harmonic generation (SHG), which have been in demand for many industrial, medical, biological and entertainment applications
It is well known that the birefringence determines partly whether an NLO material has the value of study[51]
Summary
Utilizing the reported x-ray diffraction data of CaCoSO36, we performed comprehensive ab-initio calculations based on the full-potential method within the generalized gradient approximation (PBE-GGA) plus Hubbard Hamiltonian (U). In a step forward to gain accurate results, the experimental geometrical parameters[36] are optimized using PBE-GGA41. The resulting geometrical parameters are used to perform the calculations employing the ab-initio LAPW+lo full-potential. We used the method of Anisimov et al.[45] and Liechtenstein et al.[46], where the Coulomb (U) and exchange (J) parameters are used. The self-consistency is obtained using zone (IBZ). The self-consistent calculations are converged since the total energy of the system the microscopic first hisysptearbpleolwariitzhaibnil0i.t0y0a0r0e1c Ralyc.uTlhateedspuinsi-npgol2a5r0iz0e0d klinpeoairntasnidnnthoenlIiBnZea, rasoapcticcuarlapterocpaelcrutileastiaonnds require a dense sampling of the BZ
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