Theoretical investigations on the elastic, electronic and thermal properties of orthorhombic Li2CdGeS4 under pressure

Li, Xiaofeng; Peng, Weimin; Fu, Heng Zhi

doi:10.1016/j.jallcom.2013.07.043

Cited by 16 publications

(8 citation statements)

References 19 publications

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“…At present, miniaturization and high power are the development tendency of infrared solid-state lasers, so the requirements of NLO crystals are not only a large NLO coefficient but also a high damage threshold and an appropriate bandgap. , AgGaSe 2 is a mature commercial nonlinear optical crystal that has a high NLO coefficient, but its lower thermal conductivity leads to a lower damage threshold. , By replacing Ga of AgGaSe 2 with In, the solid solution crystal AgGa 1‑x In x Se 2 has higher thermal conductivity and the possibility of achieving the noncritical 90° phase matching by the In content. − Besides, it is generally known that many Ag compounds show photodarkening because of the photo-assisted reduction processes of Ag + . This is a likely reason why Ag-based NLO materials have noticeably lower laser damage thresholds than what is often required. − Therefore, replacing Ag + with Li + in AgGa 1– x In x Se 2 can solve this problem and improve its damage threshold greatly.…”

Section: Introductionmentioning

confidence: 99%

Crystal Growth, Thermal Treatment, and Characterization of Nonlinear Optical Crystal LiGa_0.5In_0.5Se₂ for Mid-infrared Applications

Liu

Zhang

et al. 2023

Inorg. Chem.

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LiGa 0.5 In 0.5 Se 2 is a new quaternary nonlinear optical crystal for the mid-IR application grown as a mixed crystal of the LiGaSe 2 −LiInSe 2 solid−solution system. It is transparent in the 0.47− 14 μm range and has an appropriate bandgap and a lower melting point than LiGaSe 2 and LiInSe 2 . It is more technological about the growth process since its homogeneity range is broader in the phase diagram. In this work, we have synthesized the LiGa 0.5 In 0.5 Se 2 polycrystal by the two-zone temperature method. LiGa 0.5 In 0.5 Se 2 single crystals (Φ26 mm × 50 mm) were grown through the modified Bridgman method with the c-axis seed crystal which has the smallest thermal expansion coefficient of the three main axes in 293−773 K. The crystal structure was studied by X-ray diffraction and the Rietveld refinement method. Due to the low transmittance of the as-grown crystals, a systematic thermal treatment experiment was carried out. In the annealing experiment, the crystal surface is seriously enriched with selenium due to the thermal diffusion of selenium, resulting in the crystal opacity and cracking, while after vacuum quenching at 873 K, the transmittance of the LiGa 0.5 In 0.5 Se 2 crystal wafer was greatly improved, the bandgap shows a large increase from 2.13 to 2.51 eV, and the quenched crystal shows strong SHG response (×1.91 LiGaSe 2 ). The chemical states and vibration modes of surface elements for both conditions were characterized by X-ray photoelectron and Raman spectra. Density functional theory calculations were carried out to simulate the phonon spectrum and phonon density of states, which can help to study the phonon vibration modes in the lattice.

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Section: Introductionmentioning

confidence: 99%

Crystal Growth, Thermal Treatment, and Characterization of Nonlinear Optical Crystal LiGa_0.5In_0.5Se₂ for Mid-infrared Applications

Liu

Zhang

et al. 2023

Inorg. Chem.

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“…In addition, the effects of pressure on the structural, elastic and mechanical properties and Debye temperature of Fe 2 ScP and Fe 2 ScAs compounds have not been reported up to now. It is well known that pressure plays an important role on the physical properties of materials, such as structural, elastic and mechanical properties [10][11][12]. It is reported that high pressure contributes to the phase transition and change in physical and chemical properties of a material [13][14][15].…”

Section: Introductionmentioning

confidence: 99%

Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe₂ScM (M=P and As) semiconductors: A DFT-based first principles study

Ali

Rahaman

2018

Int. J. Mod. Phys. B

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By using first principles calculation dependent on the density functional theory (DFT), we have investigated the mechanical, structural properties and the Debye temperature of Fe2ScM (M=P and As) compounds under various pressures up to 60 GPa. The optical properties have been investigated under zero pressure. Our calculated optimized structural parameters of both the materials are in good agreement with other theoretical predictions. The calculated elastic constants show that Fe2ScM (M=P and As) compounds are mechanically stable under external pressure below 60 GPa. From the elastic constants, the shear modulus G, the bulk modulus B, Young’s modulus E, anisotropy factor A and Poisson’s ratio [Formula: see text] are calculated by using the Voigt–Reuss–Hill approximation. The Debye temperature and average sound velocities are also investigated from the obtained elastic constants. The detailed analysis of all optical functions reveals that both compounds are good dielectric material.

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“…It is reported that Li 2 CdGeS 4 is a direct ductile semiconductor with an energy gap (Γ-Γ) of about 2.42 eV. The latter transforms to the indirect energy gap (along Γ-X point) at about 4 GPa [24]. The synthesis and characterization of Li 2 CdSnS 4 , Na 2 CdSnS 4 and Na 6 CdSn 4 s 12 compounds [25] and their crystal structures have been identified by single crystal x-ray diffraction investigations.…”

Section: Introductionmentioning

confidence: 99%

Investigation of electronic structure and thermodynamic properties of quaternary Li-containing chalcogenide diamond-like semiconductors

Berarma

Charifi

Soyalp

et al. 2016

Semicond. Sci. Technol.

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Using first-principles calculations based on density functional theory, the structural, electronic and thermodynamic properties of Li 2 CdGeS 4 and Li 2 CdSnS 4 compounds are investigated. We confirmed that both Li 2 CdGeS 4 and Li 2 CdSnS 4 are diamond-like semiconductors of the wurtzstannite structure type based on that of diamond in terms of tetrahedra volume. All the tetrahedra are almost regular with major distortion from the ideal occurring in the LiS 4 tetrahedron, with values for S-Li-S ranging from 105.69°to 112.84°in the Li 2 CdGeS 4 compound. Furthermore, the Cd-S bond possesses a stronger covalent bonding strength than the Li/Ge-S bonds. In addition, the inter-distances in Li 2 CdSnS 4 show a larger spread than the distances in the Li 2 CdGeS 4 compound. The electronic structures have been calculated to understand the bonding mechanism in quaternary Li-containing chalcogenide diamond-like semiconductors. Our results show that Li 2 CdGeS 4 and Li 2 CdSnS 4 are semiconductors with a direct band gap of 2.79 and 2.42 eV and exhibit mixed ionic-covalent bonding. It is also noted that replacing Ge by Sn leads to a decrease in the band gap; this behavior is explained in terms of bond lengths and electronegativity differences between atoms. Optical properties, including the dielectric function, reflectivity, and absorption coefficient, each as a function of photon energy are calculated and show an optical anisotropy for Li 2 CdGeS 4 and Li 2 CdSnS 4 . The static dielectric constant e 0 1 ( ) and static refractive index n 0 ( ) decrease when Ge is replaced by Sn. The influence of pressures and temperatures on the thermodynamic properties like the specific heat at constant volume C , v and at constant pressure C , p the Debye temperature Q , D the entropy S and the Grüneisen parameter g have been predicted at enlarged pressure and temperature ranges. The principal aspect from the obtained results is the close similarity of both compounds.

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Theoretical investigations on the elastic, electronic and thermal properties of orthorhombic Li2CdGeS4 under pressure

Cited by 16 publications

References 19 publications

Crystal Growth, Thermal Treatment, and Characterization of Nonlinear Optical Crystal LiGa_0.5In_0.5Se₂ for Mid-infrared Applications

Crystal Growth, Thermal Treatment, and Characterization of Nonlinear Optical Crystal LiGa_0.5In_0.5Se₂ for Mid-infrared Applications

Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe₂ScM (M=P and As) semiconductors: A DFT-based first principles study

Investigation of electronic structure and thermodynamic properties of quaternary Li-containing chalcogenide diamond-like semiconductors

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Theoretical investigations on the elastic, electronic and thermal properties of orthorhombic Li2CdGeS4 under pressure

Cited by 16 publications

References 19 publications

Crystal Growth, Thermal Treatment, and Characterization of Nonlinear Optical Crystal LiGa0.5In0.5Se2 for Mid-infrared Applications

Crystal Growth, Thermal Treatment, and Characterization of Nonlinear Optical Crystal LiGa0.5In0.5Se2 for Mid-infrared Applications

Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe2ScM (M=P and As) semiconductors: A DFT-based first principles study

Investigation of electronic structure and thermodynamic properties of quaternary Li-containing chalcogenide diamond-like semiconductors

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Product

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Crystal Growth, Thermal Treatment, and Characterization of Nonlinear Optical Crystal LiGa_0.5In_0.5Se₂ for Mid-infrared Applications

Crystal Growth, Thermal Treatment, and Characterization of Nonlinear Optical Crystal LiGa_0.5In_0.5Se₂ for Mid-infrared Applications

Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe₂ScM (M=P and As) semiconductors: A DFT-based first principles study