4.4 Article Proceedings Paper

Predicting refractive indices of the borate optical crystals

Journal

JOURNAL OF CRYSTAL GROWTH
Volume 318, Issue 1, Pages 642-644

Publisher

ELSEVIER SCIENCE BV
DOI: 10.1016/j.jcrysgro.2010.08.037

Keywords

Birefringence; Refractive index calculation; Borates; Nonlinear optic materials

Ask authors/readers for more resources

Predicting the refractive index based on the crystal structure has great significance in searching for new borate optical crystals. In this paper, we establish a method to calculate the anisotropic refractive indices of borate crystals with isolated planar BO(3) groups and network B-O skeletons. All the relative errors of the refractive indices in every direction between the calculated and experimental values are within 3.5%. The results show that our established method to calculate the isotropic refractive indices for the borate crystals is not only good for those crystals with isolated planar BO(3) group but also effective for those crystals with skeleton B-O nets. (C) 2010 Elsevier B.V. All rights reserved.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.4
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

Article Crystallography

Growth and optical properties of nonlinear optical crystal Rb4Li2TiOGe4O12

Chuan Tang, Mingjun Xia, Rukang Li

Summary: High-quality Rb4Li2TiOGe4O12 (RLTG) crystals were grown using the TSSG method, showing good transmittance in the infrared range. The refractive indices of the crystal were measured and it may have the potential for phase matching in the mid-IR range.

JOURNAL OF CRYSTAL GROWTH (2021)

Article Chemistry, Physical

Introducing a New d0 Sc3+ Asymmetric Ion for Functional Materials: Large Birefringence Enhancement by ScO6 in Ba3Sc2(BO3)4

Jingfang Zhou, Rukang Li

Summary: This study demonstrates for the first time that the previously ignored Sc3+ ion exhibits a second-order Jahn-Teller effect similar to asymmetric oxide-coordinated transition metal ions. The distorted octahedral ScO6 with Sc3+ ion in its d(0) electronic state unexpectedly enhances birefringence, and Ba3Sc2(BO3)(4) shows high transmittance and a large laser induced damage threshold.

CHEMPHYSCHEM (2022)

Article Chemistry, Multidisciplinary

Dielectric, Piezoelectric, and Elastic Properties of a Polar Crystal Rb4Li2TiOGe4O12

Qian Wu, Chuan Tang, Fuan Liu, Zeliang Gao, Mingjun Xia, Xutang Tao, Rukang Li

Summary: This study measured the electromechanical properties of the Rb4Li2TiOGe4O12 crystal using the resonance technique, and found that it has a large piezoelectric constant, making it suitable for piezoelectric applications.

CRYSTAL GROWTH & DESIGN (2022)

Article Chemistry, Inorganic & Nuclear

Synthesis, Structure Determination, and Characterizations of a Polar Salt-Inclusion Scandium Germanate, Rb10Li3Sc4Ge12O36F

Chuan Tang, Mingjun Xia, Rukang Li

Summary: A noncentrosymmetric salt-inclusion germanate, Rb10Li3Sc4Ge12O36F, has been grown through spontaneous crystallization from a LiF-RbF flux. It has a complex 3D framework composed of helical [Ge4O12] chains and [ScO6] octahedra, interconnected by Rb+ ions, Li+ ions, and [Rb3Li2F] clusters. The compound has a large band gap, a moderate powder second-harmonic-generation response, and an extremely small birefringence.

INORGANIC CHEMISTRY (2022)

Article Chemistry, Inorganic & Nuclear

Proton-Rich POM-Type K12Mo8O20(HPO4)8(PO4)Cl with Ion-Exchange Capabilities

Jingfang Zhou, Rukang Li

Summary: A proton-rich POM-type molybdenum phosphate compound with unique structure and characteristics was successfully synthesized and confirmed through various experimental methods.

INORGANIC CHEMISTRY (2022)

Article Optics

Theoretical study of borate nonlinear optical crystals in low symmetry

Rukang Li

Summary: In this study, the theoretical calculation using the CRYSTAL17 code was performed to characterize the optical properties of low symmetry borate crystals. The calculated results showed good agreement with experimental measurements, confirming the accuracy of the theoretical approach. The study highlighted the importance of theoretical calculations in advancing the development and application of low symmetry NLO materials.

JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS (2022)

Article Optics

Theoretical studies on nonlinear optical properties of BaGa4Q7 (Q = S, Se) crystals

Rukang Li

Summary: The ever-growing power of theoretical calculations has enabled accurate prediction of physical properties of condensed matter systems. In this Letter, it is demonstrated that the bandgaps, refractive indices, and nonlinear optical coefficients of recently discovered chalcogenides can be obtained with unprecedented accuracy using LCAO-type quantum chemistry calculations and CPKS method. These results provide a foundation for future applications of these materials under optimum conditions.

OPTICS LETTERS (2022)

Article Chemistry, Inorganic & Nuclear

Synthesis, Crystal Structure, and Characterizations of Two Tantalum Phosphates A3TaP2O9 (A=K, Na)

Ziyan Lv, Rukang Li

Summary: Two new compounds K3TaP2O9 and Na3TaP2O9 with high transparency and desired properties have been synthesized and their structures have been determined. The compounds exhibit large band gap, moderate powder second-harmonic generation response, and birefringence.

INORGANIC CHEMISTRY (2022)

Article Chemistry, Inorganic & Nuclear

A sodium tantalum phosphate with a noncentrosymmetric structure: Na5Ta8P5O35

Qiaoxin Zhang, Rukang Li

Summary: A new sodium tantalum phosphate compound with a structure resembling tungsten bronzes has been successfully synthesized and characterized. It exhibits large hyperpolarizabilities and moderate second harmonic effect.

JOURNAL OF SOLID STATE CHEMISTRY (2022)

Article Physics, Condensed Matter

Vibrational Spectra and Electro-Optic Effect of Ferroelectric LiNbO3 Crystal

Rukang Li

Summary: The electronic structure and vibrational spectra of ferroelectric LiNbO3 crystal (LN) are calculated using the CRYSTAL program. The obtained results include the bandgap, refractive indices, and nonlinear optical coefficients. It is found that the phonon vibrations in LN are asymmetric along the polar axis and the calculated frequencies strongly depend on displacement parameters. The calculated vibrational frequencies agree well with the measured ones, except in a certain frequency range.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2023)

Article Materials Science, Multidisciplinary

Vibrational contributions to the electro-optic effect of BBO, KTP and RTP crystals

Rukang Li

Summary: This paper investigates the electro-optic effects of barium borate, potassium titanyl phosphate, and rubidium titanyl phosphate crystals through ab initio calculations. The results show good agreement between the calculated electro-optic coefficients and experimental values, and the contribution of vibrational modes to the electro-optic effect is significant.

COMPUTATIONAL MATERIALS SCIENCE (2023)

Article Chemistry, Inorganic & Nuclear

Large Difference in Nonlinear Optical Activity of Rare Earth Ion Substitution of Bi3+ in A3TeBO9 (A = Bi, La, Pr, Nd, Sm-Dy)

Changqing Zhou, Rukang Li

Summary: The lone pair electrons in Bi(3+) result in a significant difference in second harmonic generation (SHG) response between Bi3TeBO9 and its isomorphic compound RE3TeBO9. However, compared to Bi3TeBO9, RE3TeBO9 exhibits a smaller SHG effect, which may be attributed to the misalignments and lack of distortions of the structural units [BO3], [TeO6], and [REO8] within the unit cell.

INORGANIC CHEMISTRY (2023)

Article Chemistry, Multidisciplinary

Gd3TeBO9: A Rare-Earth Borate with Significant Magnetocaloric Effect

Changqing Zhou, Rukang Li

Summary: The newly obtained compound Gd3TeBO9 has a high Gd3+ concentration and a large magnetic entropy change, showing its potential for further development as a magnetocaloric material.

CHEMISTRY-A EUROPEAN JOURNAL (2023)

Article Chemistry, Inorganic & Nuclear

Na11Ta8P7O43: (Ta8O33) bi-capped triangular prisms connected by PO4 groups resulting in a phase-matched second harmonic response

Ziyan Lv, Rukang Li

Summary: In this study, a tantalum phosphate crystal Na11Ta8P7O43 with a moderate second harmonic response was synthesized using self-fluxes method. The crystal was found to have unique structural features and moderate nonlinear effects. It exhibits phase-matchable second harmonic generation, a shorter cutoff edge than known materials LiTaO3 and KTiOPO4, and high transmittance in the visible to near infrared band, suggesting its potential as a nonlinear optical crystal.

DALTON TRANSACTIONS (2023)

Article Chemistry, Inorganic & Nuclear

Na11Ta8P7O43: (Ta8O33) bi-capped triangular prisms connected by PO4 groups resulting in a phase-matched second harmonic response

Ziyan Lv, Rukang Li

Summary: In this study, a tantalum phosphate crystal with a moderate second harmonic response and unique structural features was successfully synthesized. It has the potential to serve as a nonlinear optical crystal.

DALTON TRANSACTIONS (2023)

Article Crystallography

Study of AlN growth using AMEC Prismo HiT3 MOCVD reactor

Jianzheng Hu, Long Yan, Ning Zhou, Yao Chen, Xiaoni Yang, Lianqiao Yang, Shiping Guo

Summary: The effect and mechanism of carrier gas velocity, V/III ratio, and carrier gas velocity match on the growth rate of AlN were investigated in this study. The results showed that the growth rate of AlN initially increased with hydrogen flow rate, reached saturation, and then decreased monotonically. The turning point value depended on the equipment and process. By increasing the MO VM, the growth rate of AlN could be improved, but the uniformity deteriorated due to turbulence and loss of uniform boundary layer. High quality AlN films were successfully grown on nano-patterned sapphire substrates with improved crystalline quality and atomic smooth surfaces.

JOURNAL OF CRYSTAL GROWTH (2024)

Article Crystallography

Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal

Tingting Ma, Yang Li, Kangning Sun, Qinglin Cheng, Sen Li

Summary: This study investigates the melting process and nucleation behavior of sodium crystals using molecular dynamics simulation. The results show good agreement between simulated and experimental values for the melting temperature, density, and radial distribution function of sodium. The diffusion coefficient of liquid sodium increases linearly with temperature, and the homogeneous nucleation rate of melting in superheated sodium crystal exponentially increases with temperature. The findings provide theoretical support for applications involving heat and mass transfer in sodium-related systems.

JOURNAL OF CRYSTAL GROWTH (2024)

Article Crystallography

Fabrication of epitaxial V2O3 thin films on Al2O3 substrates via mist chemical vapor deposition

Hisato Nishii, Shintarou Iida, Akira Yamasaki, Takumi Ikenoue, Masao Miyake, Toshiya Doi, Tetsuji Hirato

Summary: Epitaxial V2O3 films were fabricated on sapphire substrates using mist chemical vapor deposition (mist CVD) method, eliminating the need for high vacuum conditions. The films can be grown on sapphire substrates even under atmospheric pressure, with the optimal growth temperature at 823 K. The films grown at 823 K exhibit a metal-insulator transition at approximately 155 K. The film on C-plane sapphire exhibits a lower transition temperature compared to those on R- and A-plane sapphire substrates.

JOURNAL OF CRYSTAL GROWTH (2024)

Article Crystallography

Controlling morphology of NiSb needles in InSb through low temperature gradient horizontal gradient freeze

Jani Jesenovec, Kevin Zawilski, Peter Alison, Stephan J. Meschter, Sambit K. Saha, Andrew J. Sepelak, Peter G. Schunemann

Summary: In this study, NiSb needles were successfully formed in InSb by manipulating the growth rate and adding NiSb. These needle structures in InSb can be used to tune the magnetoresistance of devices. Additionally, undoped InSb crystals demonstrated good infrared transmission at low growth rates.

JOURNAL OF CRYSTAL GROWTH (2024)

Article Crystallography

Synthesis, crystal growth, and its characterization of 2-amino-4-methylpyridinium oxalate

D. Joseph Daniel, P. Karuppasamy, H. J. Kim

Summary: The 2-amino 4-methyl pyridinium oxalate (2A4MPO) compound was synthesized and its crystal structure, functional groups, thermal stability, electrical properties, and third-order nonlinear optical properties were studied. The results demonstrate that the synthesized crystal has good structural integrity, thermal stability, and potential for third-order nonlinear optical applications.

JOURNAL OF CRYSTAL GROWTH (2024)

Article Crystallography

Twenty years crystal growth of solar silicon: My serendipity journey

C. W. Lan

Summary: The past two decades have witnessed a significant transformation in solar silicon crystal growth, especially in the competition between multi-crystalline silicon (Multi-Si) and mono-crystalline silicon (Mono-Si). The demand for this crucial material has exponentially surged, with silicon solar panels capturing over 95% of the global PV market share. The advancements in crystal growth technology during this period have set historical benchmarks, with the market share shifting from high-performance multi-crystalline silicon (HPM-Si) to CZ silicon.

JOURNAL OF CRYSTAL GROWTH (2024)

Article Crystallography

Design and numerical analysis of a novel argon gas tube to reduce impurities in large size casting crystalline silicon furnace

Peiyao Hao, Lili Zheng, Hui Zhang

Summary: A novel design of argon gas tube for removing impurities during silicon ingot growth was developed, and numerical simulations showed that it can effectively extract SiO.

JOURNAL OF CRYSTAL GROWTH (2024)

Article Crystallography

Dependence of reaction time in hydrothermal synthesis of MoS2 quantum dots: An investigation using optical tools and fractal analysis

Geetika Sahu, Chanchal Chakraborty, Subhadeep Roy, Souri Banerjee

Summary: This article discusses the novel fractal nature of hydrothermally synthesized MoS2 QDs. By adjusting the reaction time, the study found that the average size of QDs increases and then decreases with longer reaction times. STEM images indicate that shorter reaction times lead to sheet formation, while extended reaction times cause sheets to fragment into QDs.

JOURNAL OF CRYSTAL GROWTH (2024)

Article Crystallography

High-throughput thermodynamic study of SiC high-temperature chemical vapor deposition from TMS-H2

Pengjian Lu, Wei Huang, Junjun Wang, Haitao Yang, Shiyue Guo, Bin Li, Ting Wang, Chitengfei Zhang, Rong Tu, Song Zhang

Summary: A systematic study on the tetramethylsilane-hydorgen (TMS-H-2) system for the deposition of pure single-crystal SiC by high-temperature chemical vapor deposition (HTCVD) method is conducted. The study investigates the effect of temperature, pressure, and H-2:TMS ratio on the deposition conditions and provides a theoretical basis and guidance for improving the quality and cost of industrial production of single-crystal SiC.

JOURNAL OF CRYSTAL GROWTH (2024)

Article Crystallography

Molten salt synthesis of A-site disordered niobate microcrystals with tetragonal tungsten bronze structure

Xinyu Jiang, Liangliang Liu, Yanqing Liu, Yan Wang, Zhaoping Hou

Summary: Investigation on the preparation of anisometric templated textured high entropy or multi-element doped ferroelectric ceramics was conducted using A-site disordered niobate microcrystals. The effects of process parameters on the morphology and chemical composition were studied, and the photocatalytic properties of the microcrystals were evaluated.

JOURNAL OF CRYSTAL GROWTH (2024)

Article Crystallography

Synthesis and crystallinity integration of copper nanoparticles by reaction medium

Mobashsara Tabassum, Md. Ashraful Alam, Sabrina Mostofa, Raton Kumar Bishwas, Debasish Sarkar, Shirin Akter Jahan

Summary: In this study, high crystallinity copper nanoparticles were synthesized by altering the reaction medium at low temperatures. The results show that changing the reaction medium can reduce the surface energy of precursors and promote the formation of highly crystalline copper nanoparticles.

JOURNAL OF CRYSTAL GROWTH (2024)

Article Crystallography

Cu2ZnGeSe4 single crystals: Growth, structure and temperature dependence of band gap

Ivan Bodnar, Vitaly V. Khoroshko, Veronika A. Yashchuk, Valery F. Gremenok, Mohsin Kazi, Mayeen U. Khandaker, Tatiana I. Zubar, Daria I. Tishkevich, Alex Trukhanov, Sergei Trukhanov

Summary: This work presents the production of single crystals of Cu2ZnGeSe4, a semiconducting quaternary compound, using a gas chemical method with iodine as a transporter. The phase state, crystal structure, and lattice constants of the synthesized samples were refined and determined. The band gap of Cu2ZnGeSe4 was calculated using transmission spectrum and it was found that the band gap increases by 12% with decreasing temperature in the range of 20-300 K.

JOURNAL OF CRYSTAL GROWTH (2024)

Article Crystallography

Effect of growth temperature of NH3-MBE grown GaN-on-Si layers on donor concentration and leakage currents

Timur Malin, Igor Osinnykh, Vladimir Mansurov, Dmitriy Protasov, Sergey Ponomarev, Denis Milakhin, Konstantin Zhuravlev

Summary: The effect of growth temperature on the buffer leakage currents of GaN-on-Si layers was investigated. It was found that higher growth temperature results in lower leakage currents. The defects in GaN layers grown at different temperatures were studied using photoluminescence technique, and a correlation between leakage currents, structural perfection, and donor concentration in GaN-on-Si layers was established. It was also observed that reduced growth temperature leads to the formation of inversion domains.

JOURNAL OF CRYSTAL GROWTH (2024)

Article Crystallography

Numerical study of continuous Czochralski (CCz) silicon single crystal growth in a double-side heater

Thi-Hoai-Thu Nguyen, Jyh-Chen Chen

Summary: The effect of heater power control on heat, flow, and oxygen transport for CCz crystal growth was studied. Shorter upper side heater design could improve crystal quality and growth, but with higher power consumption.

JOURNAL OF CRYSTAL GROWTH (2024)

Article Crystallography

Contributions to the development of crystal growth technologies

Peter Rudolph

Summary: This article presents an overview of selected contributions to the development of crystal growth technology by the Laudise Prize awardee 2023. It discusses various aspects such as shaped crystal growth, the correlation between melt structure and crystal quality, control of intrinsic defects and inclusions, prevention of dislocation cell patterns, and melt growth experiments under a travelling magnetic field.

JOURNAL OF CRYSTAL GROWTH (2024)