Cation effect investigation on electronic structure, magnetic and optical properties of Li2Pb2CuB4O10

Yang, Zhihua; Huang, Xingguo; Liu, Qiong; Hou, Dianwei; Zhang, Bingbing; Huang, Shuling; Pan, Shilie; Yang, Yun; Zhang, Min

doi:10.1016/j.chemphys.2014.12.001

Cited by 3 publications

(1 citation statement)

References 27 publications

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“…The convergence tolerances of GO are set as 1 × 10 –5 eV/atom for energy, 0.03 eV/Å for maximum force, 0.05 GPa for maximum stress, and 1 × 10 –3 Å for maximum displacement. Tests on reported NLO crystals demonstrate that the above method and computational parameters are sufficiently accurate for present purposes as shown in our previous works. − The OptaDOS code − is used to calculate linear optical properties by using sum-over-states (SOS) methods. Moreover, the second-order susceptibility χ (2) tensors are calculated by the formula proposed by Sipe and developed by Lin and Lee et al , The structures with an unreasonably small band gap are excluded.…”

Section: Methodsmentioning

confidence: 58%

Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification

Zhang

et al. 2020

ACS Appl. Mater. Interfaces

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Owing to wide infrared (IR) transparency ranges, high laser damage thresholds, and being easy to grow in open air, germanates are emerging as promising mid-infrared (mid-IR) nonlinear optical (NLO) materials. However, the germanates as NLO materials have not been investigated comprehensively and the crystals with large second harmonic generation (SHG) response have not been identified. Herein, we used the firstprinciples high-throughput screening pipeline for NLO materials to search for excellent NLO crystals from germanates collected in the inorganic crystal structure database. After two steps of screening, three crystals are picked out from 128 structures based on their predicted energy gaps, birefringences, and SHG coefficients. Subsequently, the three germanates are synthesized and measured. The results show that Pb 3 Ga 2 Ge 4 O 14 and Ba 2 TiGe 2 O 8 exhibit a wide energy gap (>3.1 eV) and a strong phase-matchable SHG intensity that are comparable to the benchmark AgGaS 2 (0.8 and 1.2 × AgGaS 2 , respectively). In addition, the statistical analyses of different categories classified according to their cations show that the d 0 -transition metal and lone pair cations are more conducive to achieving a larger SHG response and birefringence compared to other cations in germanates. It gives a guideline for exploring new mid-IR NLO materials.

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Section: Methodsmentioning

confidence: 58%

Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification

Zhang

et al. 2020

ACS Appl. Mater. Interfaces

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Size effect and identified superior functional units enhancing second harmonic generation responses on the II-IV-V2 type nonlinear optical crystals

Rozahun

et al. 2019

Chemical Physics

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The Spectral Emission Characteristics of Laser Induced Plasma on Tea Samples

Zheng

Shi

Wang

et al. 2015

Plasma Sci. Technol.

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Laser induced breakdown spectroscopy (LIBS) provides a useful technique for food security as well as determining nutrition contents. In this paper, optical emission studies of laser induced plasma on commercial tea samples were carried out. The spectral intensities of Mg, Mn, Ca, Al, C and CN vibration bands varying with laser energy and the detection delay time of an intensified charge coupled device were studied. In addition, the relative concentrations of six microelements, i.e., Mg, Mn, Ca, Al, Na and K, were analyzed semi-quantitatively as well as H, for four kinds of tea samples. Moreover, the plasma parameters were explored, including electron temperature and electron number density. The electron temperature and electron number density were around 11000 K and 10 17 cm −3 , respectively. The results show that it is reasonable to consider the LIBS technique as a new method for analyzing the compositions of tea leaf samples.

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Cation effect investigation on electronic structure, magnetic and optical properties of Li2Pb2CuB4O10

Cited by 3 publications

References 27 publications

Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification

Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification

Size effect and identified superior functional units enhancing second harmonic generation responses on the II-IV-V2 type nonlinear optical crystals

The Spectral Emission Characteristics of Laser Induced Plasma on Tea Samples

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