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RESEARCH PAPER · Journal of Alloys and Compounds · 2011

The crystal and electronic band structure of the diamond-like semiconductor Ag2ZnSiS4

Carl D. Brunetta, K. Balamurugan, Kimberly A. Rosmus, Jennifer A. Aitken

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The crystal and electronic band structure of the diamond-like semiconductor Ag2ZnSiS4OriginalChemInform Abstract: The Crystal and Electronic Band Structure of the Diamond‐Like Semiconductor Ag2ZnSiS4.0Physico-chemical interaction in the Tl2Se–HgSe–DIVSe2 systems (DIV – Si, Sn)18Synchrotron X‐ray Powder Diffraction and Electronic Band Structure of α‐ and β‐Cu2ZnSiS421Computational modelling of inorganic solids4The impact of three new quaternary sulfides on the current predictive tools for structure and composition of diamond-like materials38Synthesis, structure, and optical properties of the quaternary diamond-like compounds I2–II–IV–VI4 (I=Cu; II=Mg; IV=Si, Ge; VI=S, Se)48The electronic structure, electronic charge density and optical properties of the diamond-like semiconductor Ag2ZnSiS43Electronic structure of non-centrosymmetric Ag2HgSnS4 single crystal24X-ray spectroscopy study of the electronic structure of non-centrosymmetric Ag2CdSnS4 single crystal26Li2CdGeS4, A Diamond-Like Semiconductor with Strong Second-Order Optical Nonlinearity in the Infrared and Exceptional Laser Damage Threshold193Magnetic and thermoelectric properties of three different atomic ratio of Bi/Mn in BiMn2O5: DFT approach2Systems Based on ZnS0Systems Based on ZnS0Electronic structure and photoelectrical properties of Ag2In2SiSe6 and Ag2In2GeSe618Field-Induced Spin-Flop in Antiferromagnetic Semiconductors with Commensurate and Incommensurate Magnetic Structures: Li2FeGeS4 (LIGS) and Li2FeSnS4 (LITS)28Electronic structure of Cu2ZnGeSe4 single crystal: Ab initio FP-LAPW calculations and X-ray spectroscopy measurements62Infrared nonlinear optical properties of lithium-containing diamond-like semiconductors Li 2 ZnGeSe 4 and Li 2 ZnSnSe 457Outstanding Laser Damage Threshold in Li2MnGeS4 and Tunable Optical Nonlinearity in Diamond-Like Semiconductors120Electronic structure of Cu2CdGeSe4 single crystal as determined from X-ray spectroscopy data27Structural Properties1First-principles calculation of structural, electronic, and optical properties of wurtzite–stannite Cu2MgSi(S Se1−)4 alloys3Structural, morphological and electrical properties of Cu2ZnSn1-xSixS4 (x = 0.8, x = 1) for solar-cells applications4Investigation of electronic structure and thermodynamic properties of quaternary Li-containing chalcogenide diamond-like semiconductors2Analysis and prediction of mid-IR nonlinear optical metal sulfides with diamond-like structures336Structural, elastic, electronic and optical properties of the novel quaternary diamond-like semiconductors Cu2MgSiS4 and Cu2MgGeS433Search for New Half-Metallic Ferromagnets in Quaternary Diamond-Like Compounds I–II2–III–VI4 and I2–II–IV–VI4 (I = Cu; II = Mn, Fe, Co; III = In; IV = Ge, Sn; VI = S, Se, Te)35Multinary metal chalcogenides with tetrahedral structures for second-order nonlinear optical, photocatalytic, and photovoltaic applications183A DFT Study of the Electronic and Optical Properties of Kesterite Phase of Cu2ZnGeS4 using GGA, TB-mBJ, and U Exchange Correlation Potentials18Zn 3 P 2 S 8 : A Promising Infrared Nonlinear-Optical Material with Excellent Overall Properties70Second-order nonlinear optical properties of CuGa In1-Se2 (x = 0.54): Experimental and theoretical investigations4Cu2EuMQ4 (M = Si, Ge; Q = S, Se): Syntheses, structure study and physical properties determination26First-principles investigation of structural, electronic, optical and thermodynamic properties of KAg2SbS412Calculations within DFT framework of the electronic and optical properties of quaternary sulfide Tl2PbSiS4, a prospective optoelectronic semiconductor9Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization7First principle study of structural, electronic optical and electric properties of Ag2MnSnS49Rational design of infrared nonlinear optical chalcogenides by chemical substitution287Crystal structure of mechanochemically synthesized Ag2CdSnS420Na2MgSnS4 – a new member of the A 2 I B II C IV X 4 family of compounds6Na2MgSnS4 – a new member of the A(2)(I)B(II)C(IV)X(4) family of compounds0Crystal structure of mechanochemically prepared Ag2FeGeS49Transition-metal-based chalcogenides: A rich source of infrared nonlinear optical materials184Structure Evolution and Bonding Inhomogeneity toward High Thermoelectric Performance in Cu2CoSnS4–xSex Materials32First-Principles Analysis of CuMg2InS4: Insights into Optical, Piezoelectric, and Thermoelectric Properties8BaCu2SiS4: A New Member of the AIIBI2MIVQ4 Chalcogenide Family with a Chiral Crystal Structure6Tailoring the optoelectronic, thermoelectric, and thermodynamic properties of rare-earth quaternary chalcogenides: An inclusive first-principles study19Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates153Structural, Elastic, Mechanical, Electronic, and Optical Properties of a Novel Quaternary Chalcogenide Semiconductor Ba3GeTeS41Mechanochemical synthesis and structural characterization of the I2-II-IV-VI4 quaternary chalcogenide Ag2CdGeSe42First principles insight of Cu2CdMSe4 (M = Zr, Hf) quaternary chalcogenides as eco-friendly materials for optoelectronic and photovoltaic applications9Harnessing tetrahedral diversity: The path to superior diamond-like IR NLO crystals15Emerging optoelectronic chalcogenides CdCu₂GeX₄ (X = S, se): A first-principles study of electronic, optical, and thermal properties2Diamond-like quaternary chalcogenides A2VAgS4 (A = K, Rb, Cs) as earth-abundant candidates for near-room-temperature thermoelectric waste-heat recovery: a first-principles study0

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  1. ChemInform Abstract: The Crystal and Electronic Band Structure of the Diamond‐Like Semiconductor Ag2ZnSiS4.

    ChemInform · 2012-03-08

    Carl D. Brunetta, Balamurugan Karuppannan, Kimberly A. Rosmus, Jennifer A. Aitken

    Read original paper ↗ ·

  2. Physico-chemical interaction in the Tl2Se–HgSe–DIVSe2 systems (DIV – Si, Sn)

    Materials Research Bulletin · 2012-03-29

    M. Yu. Mozolyuk, Л.В. Піскач, A.O. Fedorchuk, Ivan D. Olekseyuk, O.V. Parasyuk

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  3. Synchrotron X‐ray Powder Diffraction and Electronic Band Structure of α‐ and β‐Cu2ZnSiS4

    Zeitschrift für anorganische und allgemeine Chemie · 2012-09-24

    Kimberly A. Rosmus, Carl D. Brunetta, Matthew N. Srnec, K. Balamurugan, Jennifer A. Aitken

    Read original paper ↗ ·

  4. Computational modelling of inorganic solids

    Annual Reports Section A (Inorganic Chemistry) · 2013-01-01

    Elaine Ann Moore

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  5. The impact of three new quaternary sulfides on the current predictive tools for structure and composition of diamond-like materials

    Journal of Alloys and Compounds · 2013-05-29

    Carl D. Brunetta, Jacilynn A. Brant, Kimberly A. Rosmus, Kylie M. Henline, Emma Karey, Joseph H. MacNeil, Jennifer A. Aitken

    Read original paper ↗ ·

  6. Synthesis, structure, and optical properties of the quaternary diamond-like compounds I2–II–IV–VI4 (I=Cu; II=Mg; IV=Si, Ge; VI=S, Se)

    Journal of Solid State Chemistry · 2013-06-15

    Bin‐Wen Liu, Ming‐Jian Zhang, Zhong‐Yan Zhao, Hui‐Yi Zeng, Fa‐Kun Zheng, Guo‐Cong Guo, Jin‐Shun Huang

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  7. The electronic structure, electronic charge density and optical properties of the diamond-like semiconductor Ag2ZnSiS4

    Applied Physics A · 2013-11-18

    A.H. Reshak, Sikander Azam

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  8. Electronic structure of non-centrosymmetric Ag2HgSnS4 single crystal

    Optical Materials · 2014-02-01

    В. В. Божко, A.P. Tretyak, O.V. Parasyuk, V.A. Ocheretova, Oleg Yu Khyzhun

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  9. X-ray spectroscopy study of the electronic structure of non-centrosymmetric Ag2CdSnS4 single crystal

    Optical Materials · 2014-04-18

    Oleg Yu Khyzhun, V.A. Ocheretova, A.O. Fedorchuk, O.V. Parasyuk

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  10. Li2CdGeS4, A Diamond-Like Semiconductor with Strong Second-Order Optical Nonlinearity in the Infrared and Exceptional Laser Damage Threshold

    Chemistry of Materials · 2014-04-29

    Jacilynn A. Brant, Daniel J. Clark, Yong Soo Kim, Joon Ik Jang, Jian‐Han Zhang, Jennifer A. Aitken

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  11. Magnetic and thermoelectric properties of three different atomic ratio of Bi/Mn in BiMn2O5: DFT approach

    Journal of Magnetism and Magnetic Materials · 2014-06-24

    Wilayat Khan, A.H. Reshak, Khairel Rafezi Ahmad, Z.A. Alahmed

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  12. Systems Based on ZnS

    CRC Press eBooks · 2014-10-01

    Vasyl Tomashyk

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  13. Systems Based on ZnS

    CRC Press eBooks · 2014-10-01

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  14. Electronic structure and photoelectrical properties of Ag2In2SiSe6 and Ag2In2GeSe6

    Optical Materials · 2014-10-24

    Oleg Yu Khyzhun, G.L. Myronchuk, Oksana Zamurueva, O.V. Parasyuk

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  15. Field-Induced Spin-Flop in Antiferromagnetic Semiconductors with Commensurate and Incommensurate Magnetic Structures: Li2FeGeS4 (LIGS) and Li2FeSnS4 (LITS)

    Inorganic Chemistry · 2014-11-14

    Jacilynn A. Brant, Clarina dela Cruz, Jinlei Yao, Alexios P. Douvalis, Thomas V. Bakas, Monica Sorescu, Jennifer A. Aitken

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  16. Electronic structure of Cu2ZnGeSe4 single crystal: Ab initio FP-LAPW calculations and X-ray spectroscopy measurements

    Physica B Condensed Matter · 2014-12-23

    Oleg Yu Khyzhun, V.L. Bekenev, V.A. Ocheretova, A.O. Fedorchuk, O.V. Parasyuk

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  17. Infrared nonlinear optical properties of lithium-containing diamond-like semiconductors Li 2 ZnGeSe 4 and Li 2 ZnSnSe 4

    Dalton Transactions · 2015-01-01

    Jian‐Han Zhang, Daniel J. Clark, Jacilynn A. Brant, Charles W. Sinagra, Yong Soo Kim, Joon Ik Jang, Jennifer A. Aitken

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  18. Outstanding Laser Damage Threshold in Li2MnGeS4 and Tunable Optical Nonlinearity in Diamond-Like Semiconductors

    Inorganic Chemistry · 2015-02-24

    Jacilynn A. Brant, Daniel J. Clark, Yong Soo Kim, Joon Ik Jang, Ashley Weiland, Jennifer A. Aitken

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  19. Electronic structure of Cu2CdGeSe4 single crystal as determined from X-ray spectroscopy data

    Materials Chemistry and Physics · 2015-05-04

    V.A. Ocheretova, O.V. Parasyuk, A.O. Fedorchuk, Oleg Yu Khyzhun

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  20. Structural Properties

    Unknown journal · 2015-10-26

    Sadao Adachi

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  21. First-principles calculation of structural, electronic, and optical properties of wurtzite–stannite Cu2MgSi(S Se1−)4 alloys

    Computational and Theoretical Chemistry · 2015-10-30

    Dan Li, Furi Ling

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  22. Structural, morphological and electrical properties of Cu2ZnSn1-xSixS4 (x = 0.8, x = 1) for solar-cells applications

    Journal of Alloys and Compounds · 2016-03-02

    Mohamed Hamdi, Abderrazek Oueslati, A. Lafond, Catherine Guillot‐Deudon, F. Hlel

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

    Semiconductor Science and Technology · 2016-11-11

    Khadidja Berarma, Zoulikha Charifi, F. Soyalp, Hakim Baaziz, Gokay Ugur, Şule Uğur

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  24. Analysis and prediction of mid-IR nonlinear optical metal sulfides with diamond-like structures

    Coordination Chemistry Reviews · 2016-11-22

    Fei Liang, Lei Kang, Zheshuai Lin, Yicheng Wu, Chuangtian Chen

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  25. Structural, elastic, electronic and optical properties of the novel quaternary diamond-like semiconductors Cu2MgSiS4 and Cu2MgGeS4

    Solid State Sciences · 2017-06-14

    Abdelhak Bedjaoui, Abdelmadjid Bouhemadou, S. Aloumi, R. Khenata, Saad Bin-Omran, Yarub Al-Douri, Fatma Saad Saoud, S. Bensalem

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  26. Search for New Half-Metallic Ferromagnets in Quaternary Diamond-Like Compounds I–II2–III–VI4 and I2–II–IV–VI4 (I = Cu; II = Mn, Fe, Co; III = In; IV = Ge, Sn; VI = S, Se, Te)

    Journal of Superconductivity and Novel Magnetism · 2017-11-22

    Saadi Berri

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  27. Multinary metal chalcogenides with tetrahedral structures for second-order nonlinear optical, photocatalytic, and photovoltaic applications

    Coordination Chemistry Reviews · 2018-05-03

    Man-Man Chen, Huaiguo Xue, Sheng‐Ping Guo

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  28. A DFT Study of the Electronic and Optical Properties of Kesterite Phase of Cu2ZnGeS4 using GGA, TB-mBJ, and U Exchange Correlation Potentials

    Acta Physica Polonica A · 2018-07-01

    Mouna Mesbahi, Fadila Serdouk, M. L. Benkhedir

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  29. Zn 3 P 2 S 8 : A Promising Infrared Nonlinear-Optical Material with Excellent Overall Properties

    Inorganic Chemistry · 2018-08-22

    Zhuang Li, Xingxing Jiang, Molin Zhou, Yangwu Guo, Xiaoyu Luo, Yicheng Wu, Zheshuai Lin, Jiyong Yao

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  30. Second-order nonlinear optical properties of CuGa In1-Se2 (x = 0.54): Experimental and theoretical investigations

    Solid State Sciences · 2018-09-07

    Zongdong Sun, Yang Chi, Sheng‐Ping Guo

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  31. Cu2EuMQ4 (M = Si, Ge; Q = S, Se): Syntheses, structure study and physical properties determination

    Journal of Solid State Chemistry · 2018-09-25

    Zongdong Sun, Yang Chi, Sheng‐Ping Guo

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  32. First-principles investigation of structural, electronic, optical and thermodynamic properties of KAg2SbS4

    Computational Condensed Matter · 2019-02-02

    Saadi Berri, N. Bouarissa, Mouloud Oumertem, Sabah Chami

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  33. Calculations within DFT framework of the electronic and optical properties of quaternary sulfide Tl2PbSiS4, a prospective optoelectronic semiconductor

    Computational Condensed Matter · 2019-04-30

    Tuan V. Vu, Anatoliy A. Lavrentyev, B.V. Gabrelian, Hien Duy Tong, O.V. Parasyuk, Oleg Yu Khyzhun

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  34. Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization

    Materials · 2019-09-09

    Bartłomiej Dec, Michał Sobaszek, Andrés Jaramillo-Botero, William A. Goddard, Robert Bogdanowicz

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  35. First principle study of structural, electronic optical and electric properties of Ag2MnSnS4

    Computational Condensed Matter · 2019-10-19

    Fatimazahra Nainaa, Naoual Bekkioui, Abderrahman Abbassi, Hamid Ez-zahraouy A

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  36. Rational design of infrared nonlinear optical chalcogenides by chemical substitution

    Coordination Chemistry Reviews · 2019-12-21

    Hua Lin, Wenbo Wei, Hong Chen, Xintao Wu, Qi‐Long Zhu

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  37. Crystal structure of mechanochemically synthesized Ag2CdSnS4

    Zeitschrift für Naturforschung B · 2020-03-17

    Eva M. Heppke, Stefan Berendts, Martin Lerch

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  38. Na2MgSnS4 – a new member of the A 2 I B II C IV X 4 family of compounds

    Zeitschrift für Naturforschung B · 2020-08-01

    Eva M. Heppke, Martin Lerch

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  39. Na2MgSnS4 – a new member of the A(2)(I)B(II)C(IV)X(4) family of compounds

    DepositOnce · 2020-08-03

    Eva M. Heppke, Martin Lerch

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  40. Crystal structure of mechanochemically prepared Ag2FeGeS4

    Zeitschrift für Naturforschung B · 2021-08-25

    Eva M. Heppke, Shamini Mahadevan, Thomas Bredow, Martin Lerch

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  41. Transition-metal-based chalcogenides: A rich source of infrared nonlinear optical materials

    Coordination Chemistry Reviews · 2021-08-26

    Hong Chen, Wenbo Wei, Hua Lin, Xintao Wu

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  42. Structure Evolution and Bonding Inhomogeneity toward High Thermoelectric Performance in Cu2CoSnS4–xSex Materials

    Chemistry of Materials · 2023-06-07

    Taras Parashchuk, Oleksandr Cherniushok, Олександр Вікторович Смітюх, О.V. Marchuk, Krzysztof T. Wojciechowski

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  43. First-Principles Analysis of CuMg2InS4: Insights into Optical, Piezoelectric, and Thermoelectric Properties

    Journal of Electronic Materials · 2023-08-01

    Ouafaa Sadouki, Friha Khelfaoui, Fabien Fontaine‐Vive, Keltouma Boudia, Hayat Hocine, Enis Sert, Ahmed Redha Benrekia, Mama Hamlat, Amel Slamani, Fadila Belkharroubi, Kadda Amara

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  44. BaCu2SiS4: A New Member of the AIIBI2MIVQ4 Chalcogenide Family with a Chiral Crystal Structure

    Zeitschrift für anorganische und allgemeine Chemie · 2023-09-08

    Arka Sarkar, Gayatri Viswanathan, Kui Wu, Gordon J. Miller, Kirill A. Kovnir

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  45. Tailoring the optoelectronic, thermoelectric, and thermodynamic properties of rare-earth quaternary chalcogenides: An inclusive first-principles study

    Materials Today Communications · 2023-12-12

    Muhammad Salman Khan, Banat Gul, Ghlamallah Benabdellah, Bashir Ahmad, Munirah D. Albaqami, Saikh Mohammad Wabaidur, Hijaz Ahmad

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  46. Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates

    Chemical Society Reviews · 2024-01-01

    Ziting Yan, Jinbin Fan, Shilie Pan, Min Zhang

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  47. Structural, Elastic, Mechanical, Electronic, and Optical Properties of a Novel Quaternary Chalcogenide Semiconductor Ba3GeTeS4

    ECS Journal of Solid State Science and Technology · 2024-02-26

    L. Xiao, Xiao-Jie Yi

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  48. Mechanochemical synthesis and structural characterization of the I2-II-IV-VI4 quaternary chalcogenide Ag2CdGeSe4

    Zeitschrift für Naturforschung B · 2024-04-29

    Kevin D. Profita, Thomas Bredow, Eva M. Heppke

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  49. First principles insight of Cu2CdMSe4 (M = Zr, Hf) quaternary chalcogenides as eco-friendly materials for optoelectronic and photovoltaic applications

    Inorganic Chemistry Communications · 2025-01-31

    Rabail Fatima, R.M. Arif Khalil, Muhammad Iqbal Hussain

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  50. Harnessing tetrahedral diversity: The path to superior diamond-like IR NLO crystals

    Coordination Chemistry Reviews · 2026-02-02

    Ailijiang Abudurusuli, Linan Wang, Junben Huang, Xueling Hou, Miriding Mutailipu, Shilie Pan, Junjie Li

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