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RESEARCH PAPER · Computational Materials Science · 2004

Phenomenological modeling and design of new acentric crystals for optoelectronics

Victor V. Atuchin∥⊥, Boris I. Kidyarov, Natal'ya V Pervukhina

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Phenomenological modeling and design of new acentric crystals for optoelectronicsOriginalSystematic and design of noncentrosymmetric sulfides and selenides for nonlinear optics24Interrelationship of Micro- and Macro-Structure with Physical Properties of Binary Acentric Oxide Ferroelastic and Paraelastic Crystals25Interrelationship of Micro- and Macro-Structure with Physical Properties of Binary Acentric Sulfide Ferroelastic and Paraelastic Crystals8Universal Crystal Classification System “Point Symmetry–Physical Property”38X-ray photoelectron spectrometry and binding energies of Be 1s and O 1s core levels in clinobarylite, BaBe2Si2O7, from Khibiny massif, Kola peninsula20Prediction of refractive index of inorganic compound by chemical formula95Design of new nonlinear optical niobates and iodates1Core level photoemission spectroscopy and chemical bonding in Sr2Ta2O756Prediction of acentric crystal structure of complex crystals by neural net analysis0Prediction of crystal transparency range on the basis of chemical composition2Interrelation of the macrostructure and microstructure with the nonlinear optical properties of iodate and titanate crystals13Electronic parameters of Sr2M2O7 (M = V, Nb, Ta) and Sr-O chemical bonding1Structures of acentric bismuthate crystals1Structures of borate crystals without center of inversion0Synthesis, micromorphology and structural properties of rubidium neodymium molybdate, RbNd(MoO4)20Interrelationship “Composition–Structure–Nonlinear Optical Properties” in Aluminate Crystals3Interrelationship of Micro- and Macrostructure with Nonlinear Optical Properties of Simple and Binary Acentric Niobate Crystals7Systematization of Simple and Binary Silicates According to Relationship “Composition– Structure–Property”5Classification of binary acentric tellurides0Interrelationship “structure — Nonlinear optical properties” for acentric chlorides0Crystal structural premises to epitaxial contacts for a series of mercury-containing compounds10Synthesis, structural and vibrational properties of microcrystalline RbNd(MoO4)2102Acentric phase formation in AgLnX2 (Ln = Dy, Ho, Er; X = S, Se, Te) compounds0Crystal structure-property relationship as a factor in the refinement of structural physical data6Electronic Properties of h-WO3 and CuWO4 Nanocrystalsas Determined from X-ray Spectroscopy and First-Principles Band-Structure Calculations17Structural and Electronic Parameters of Complex Niobates and Tantalates3Interrelationship “composition - structure - property” for Cu- and Ge-bearing sulfides0Prediction of transparency and non-linear optical susceptibility of acentric bismuthate crystals1Chemical Bonding in Photocatalytic Niobates and Tantalates6Electronic Structure of h-WO3 and CuWO4 Nanocrystals, Harvesting Materials for Renewable Energy Systems and Functional Devices11Structural and vibrational properties of microcrystalline TlM(MoO4)2 (M=Nd, Pr) molybdates69New nonlinear optical potassium iodate K[IO3] and borates K3[B6O10]Br, KTa[B4O6(OH)4](OH)2·1.33H2O—Synthesis, structures and relation to the properties35Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations51Interrelationship “Structure-Property” for the Crystals of Noncentrosymmetric Tungstates9Interrelationship of Micro- and Macrostructure with Physical Properties of Noncentrosymmetric Germanates8Correlation of optical properties of acentric crystals with chemical composition6Acentric Polyborate, Li3[B8O12(OH)3], with a New Type of Anionic Layer and Li Atoms in the Cavities28K[AsW2O9], the first member of the arsenate–tungsten bronze family: Synthesis, structure, spectroscopic and non-linear optical properties47Synthesis, structure and properties of Na[AsW2O9]11Microcrystalline β-RbNd(MoO 4 ) 2 : spin polarizing DFT+U7Enhanced Second Harmonic Generation from an Organic Self-Assembled Eutectic Binary Mixture: A Case Study with 3-Nitrobenzoic and 3,5-Dinitrobenzoic Acids23Synthesis of Mesoporous CaMoO4 in Aqueous Solution4Melamine/monoammonium phosphate complex as the polyphosphate substitute in flame retardant coatings11Physical vapor transport growth and morphology of Bi2Se3 microcrystals19Structural and physical systematization of the nonlinear-optical borate crystals1Thermal expansion modeling of framework-type Na[AsW 2 O 9 ] and K[AsW 2 O 9 ]14Comparative Interrelationship of the Structural, Nonlinear-Optical and Other Acentric Properties for Oxide, Borate and Carbonate Crystals16Structural and spectroscopic properties of new noncentrosymmetric self-activated borate Rb3EuB6O12 with B5O10 units182High-throughput first-principles search for new ferroelectrics50Two-photon absorption in undoped LiTaO3 crystals50Interrelationship «Composition - Structure - Property» for Acentric Selenite Crystals0Synthesis and luminescence properties of Sm3+ doped NaKLaMO5 (M = Nb, Ta) red-emitting phosphors59On Prediction of a Novel Chiral Material Y2H3O(OH): A Hydroxyhydride Holding Hydridic and Protonic Hydrogens4Two-photon holographic recording in LiTaO3:Fe crystals with high intensity nanosecond pulses at 532 nm14Dependence of the Appearance of Crystal Acentricity on the Chemical Composition of Complex Inorganic Compounds and the Prediction of New Thiosilicates and Thiophosphates2Electronic band structure and optical characteristic of silver lanthanide XAgSe2 (X = Eu and Er) dichalcogenides: Insight from DFT computations4Theoretical Design of Effective Multilayer Optical Coatings Using Oxyhydride Thin Films7Flexibility index: a general descriptor of polarization ability in crystalline materials3Synthesis and photoluminescence properties of double perovskite structure Ba2YNbO6:Sm3+ phosphors15

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  1. Systematic and design of noncentrosymmetric sulfides and selenides for nonlinear optics

    Computational Materials Science · 2006-01-11

    Victor V. Atuchin∥⊥, Boris I. Kidyarov, Natal'ya V Pervukhina

    Read original paper ↗ ·

  2. Interrelationship of Micro- and Macro-Structure with Physical Properties of Binary Acentric Oxide Ferroelastic and Paraelastic Crystals

    Ferroelectrics · 2007-11-14

    Boris I. Kidyarov, Victor V. Atuchin∥⊥

    Read original paper ↗ ·

  3. Interrelationship of Micro- and Macro-Structure with Physical Properties of Binary Acentric Sulfide Ferroelastic and Paraelastic Crystals

    Ferroelectrics · 2007-11-14

    Victor V. Atuchin∥⊥, Boris I. Kidyarov

    Read original paper ↗ ·

  4. Universal Crystal Classification System “Point Symmetry–Physical Property”

    Ferroelectrics · 2007-11-14

    Boris I. Kidyarov, Victor V. Atuchin∥⊥

    Read original paper ↗ ·

  5. X-ray photoelectron spectrometry and binding energies of Be 1s and O 1s core levels in clinobarylite, BaBe2Si2O7, from Khibiny massif, Kola peninsula

    Materials Characterization · 2008-01-07

    Victor V. Atuchin∥⊥, Valery G. Kesler, V. K. Sapozhnikov, V. N. Yakovenchuk

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  6. Prediction of refractive index of inorganic compound by chemical formula

    Optics Communications · 2008-01-09

    Anton Sergeevich Korotkov, Victor V. Atuchin∥⊥

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  7. Design of new nonlinear optical niobates and iodates

    International Forum on Strategic Technology · 2008-06-01

    Victor V. Atuchin∥⊥, Boris I. Kidyarov, Макуха Владимир Карпович

    Read original paper ↗ ·

  8. Core level photoemission spectroscopy and chemical bonding in Sr2Ta2O7

    Chemical Physics · 2009-05-05

    Victor V. Atuchin∥⊥, J.‐C. Grivel, Zhaoming Zhang

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  9. Prediction of acentric crystal structure of complex crystals by neural net analysis

    International Conference and Seminar on Micro/Nanotechnologies and Electron Devices · 2009-07-01

    Anton Sergeevich Korotkov, Victor V. Atuchin∥⊥

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  10. Prediction of crystal transparency range on the basis of chemical composition

    International Conference and Seminar on Micro/Nanotechnologies and Electron Devices · 2009-07-01

    Anton Sergeevich Korotkov, Victor V. Atuchin∥⊥

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  11. Interrelation of the macrostructure and microstructure with the nonlinear optical properties of iodate and titanate crystals

    Physics of the Solid State · 2009-08-01

    Boris I. Kidyarov, Victor V. Atuchin∥⊥, Natal'ya V Pervukhina

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  12. Electronic parameters of Sr2M2O7 (M = V, Nb, Ta) and Sr-O chemical bonding

    International Conference and Seminar on Micro/Nanotechnologies and Electron Devices · 2010-06-01

    Victor V. Atuchin∥⊥, J.‐C. Grivel, Zhaoming Zhang

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  13. Structures of acentric bismuthate crystals

    International Conference and Seminar on Micro/Nanotechnologies and Electron Devices · 2010-06-01

    Anton Sergeevich Korotkov

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  14. Structures of borate crystals without center of inversion

    International Conference and Seminar on Micro/Nanotechnologies and Electron Devices · 2010-06-01

    Anton Sergeevich Korotkov

    Read original paper ↗ ·

  15. Synthesis, micromorphology and structural properties of rubidium neodymium molybdate, RbNd(MoO4)2

    International Conference and Seminar on Micro/Nanotechnologies and Electron Devices · 2010-06-01

    Victor V. Atuchin∥⊥, Чимитова Ольга Доржицыреновна, Tatiana A. Gavrilova, Баир Гармаевич Базаров, Jibzema G. Bazarova

    Read original paper ↗ ·

  16. Interrelationship “Composition–Structure–Nonlinear Optical Properties” in Aluminate Crystals

    Ferroelectrics · 2010-06-21

    Boris I. Kidyarov, Victor V. Atuchin∥⊥

    Read original paper ↗ ·

  17. Interrelationship of Micro- and Macrostructure with Nonlinear Optical Properties of Simple and Binary Acentric Niobate Crystals

    Ferroelectrics · 2010-06-21

    Boris I. Kidyarov, Victor V. Atuchin∥⊥

    Read original paper ↗ ·

  18. Systematization of Simple and Binary Silicates According to Relationship “Composition– Structure–Property”

    Ferroelectrics · 2010-06-21

    Boris I. Kidyarov, Victor V. Atuchin∥⊥

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  19. Classification of binary acentric tellurides

    International Conference on Laser and Fiber-Optical Networks Modeling · 2010-09-01

    Victor V. Atuchin∥⊥, Boris I. Kidyarov

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  20. Interrelationship “structure — Nonlinear optical properties” for acentric chlorides

    International Conference on Laser and Fiber-Optical Networks Modeling · 2010-09-01

    Victor V. Atuchin∥⊥, Boris I. Kidyarov

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  21. Crystal structural premises to epitaxial contacts for a series of mercury-containing compounds

    Journal of Crystal Growth · 2010-09-30

    Victor V. Atuchin∥⊥, Stanislav V Borisov, Svetlana A. Magarill, Natal'ya V Pervukhina

    Read original paper ↗ ·

  22. Synthesis, structural and vibrational properties of microcrystalline RbNd(MoO4)2

    Journal of Crystal Growth · 2010-10-07

    Victor V. Atuchin∥⊥, Чимитова Ольга Доржицыреновна, Tatiana A. Gavrilova, Мaxim S. Моlokeev, Sung‐Jin Kim, Nikolay V. Surovtsev, Баир Гармаевич Базаров

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  23. Acentric phase formation in AgLnX2 (Ln = Dy, Ho, Er; X = S, Se, Te) compounds

    Unknown journal · 2010-12-01

    Victor V. Atuchin∥⊥, Л.В. Піскач, O.V. Parasyuk

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  24. Crystal structure-property relationship as a factor in the refinement of structural physical data

    Journal of Structural Chemistry · 2010-12-01

    Boris I. Kidyarov, Victor V. Atuchin∥⊥, Natal'ya V Pervukhina

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  25. Electronic Properties of h-WO3 and CuWO4 Nanocrystalsas Determined from X-ray Spectroscopy and First-Principles Band-Structure Calculations

    International Journal of Applied Physics and Mathematics · 2011-01-01

    Victor V. Atuchin∥⊥, Irina B. Troitskaia, Oleg Yu Khyzhun, V.L. Bekenev, Yu. М. Solonin

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  26. Structural and Electronic Parameters of Complex Niobates and Tantalates

    International Journal of Applied Physics and Mathematics · 2011-01-01

    Victor V. Atuchin∥⊥, Stanislav V Borisov, Natal'ya V Pervukhina, Zhaoming Zhang

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  27. Interrelationship “composition - structure - property” for Cu- and Ge-bearing sulfides

    Unknown journal · 2011-06-01

    Victor V. Atuchin∥⊥, Boris I. Kidyarov, Макуха Владимир Карпович

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  28. Prediction of transparency and non-linear optical susceptibility of acentric bismuthate crystals

    International Conference and Seminar on Micro/Nanotechnologies and Electron Devices · 2011-06-01

    Anton Sergeevich Korotkov

    Read original paper ↗ ·

  29. Chemical Bonding in Photocatalytic Niobates and Tantalates

    Applied Mechanics and Materials · 2011-10-24

    Victor V. Atuchin∥⊥, Natal'ya V Pervukhina, Zhaoming Zhang

    Read original paper ↗ ·

  30. Electronic Structure of h-WO3 and CuWO4 Nanocrystals, Harvesting Materials for Renewable Energy Systems and Functional Devices

    Applied Mechanics and Materials · 2011-10-24

    Victor V. Atuchin∥⊥, Irina B. Troitskaia, Oleg Yu Khyzhun, V.L. Bekenev, Yu. М. Solonin

    Read original paper ↗ ·

  31. Structural and vibrational properties of microcrystalline TlM(MoO4)2 (M=Nd, Pr) molybdates

    Optical Materials · 2011-12-19

    Victor V. Atuchin∥⊥, Victoria G. Grossman, S. V. Adichtchev, Nikolay V. Surovtsev, Tatiana A. Gavrilova, Баир Гармаевич Базаров

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  32. New nonlinear optical potassium iodate K[IO3] and borates K3[B6O10]Br, KTa[B4O6(OH)4](OH)2·1.33H2O—Synthesis, structures and relation to the properties

    Journal of Solid State Chemistry · 2012-01-30

    Elena L. Belokoneva, S. Yu. Stefanovich, Olga V. Dimitrova

    Read original paper ↗ ·

  33. Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations

    Journal of Solid State Chemistry · 2012-05-22

    Joseph W. Bennett, Karin M. Rabe

    Read original paper ↗ ·

  34. Interrelationship “Structure-Property” for the Crystals of Noncentrosymmetric Tungstates

    Ferroelectrics · 2013-01-01

    Boris I. Kidyarov, Victor V. Atuchin∥⊥

    Read original paper ↗ ·

  35. Interrelationship of Micro- and Macrostructure with Physical Properties of Noncentrosymmetric Germanates

    Ferroelectrics · 2013-01-01

    Victor V. Atuchin∥⊥, Boris I. Kidyarov, Irina B. Troitskaia

    Read original paper ↗ ·

  36. Correlation of optical properties of acentric crystals with chemical composition

    Optics Communications · 2013-01-18

    Anton Sergeevich Korotkov

    Read original paper ↗ ·

  37. Acentric Polyborate, Li3[B8O12(OH)3], with a New Type of Anionic Layer and Li Atoms in the Cavities

    Inorganic Chemistry · 2013-03-11

    Elena L. Belokoneva, Olga V. Dimitrova

    Read original paper ↗ ·

  38. K[AsW2O9], the first member of the arsenate–tungsten bronze family: Synthesis, structure, spectroscopic and non-linear optical properties

    Journal of Solid State Chemistry · 2013-05-06

    Evgeny V. Alekseev, Olivier Felbinger, Shijun Wu, Thomas Malcherek, Wulf Depmeier, Giuseppe Modolo, Thorsten M. Gesing, Sergey V. Krivovichev, Evgeny V. Suleimanov, Tatiana A. Gavrilova, Lev D. Pokrovsky, Alexey M. Pugachev, Nikolay V. Surovtsev, Victor V. Atuchin∥⊥

    Read original paper ↗ ·

  39. Synthesis, structure and properties of Na[AsW2O9]

    Materials Research Bulletin · 2014-08-27

    Pei Zhao, M. Mangir Murshed, Evgeny V. Alekseev, Victor V. Atuchin∥⊥, Alexey M. Pugachev, Thorsten M. Gesing

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  40. Microcrystalline β-RbNd(MoO 4 ) 2 : spin polarizing DFT+U

    RSC Advances · 2015-01-01

    A.H. Reshak

    Read original paper ↗ ·

  41. Enhanced Second Harmonic Generation from an Organic Self-Assembled Eutectic Binary Mixture: A Case Study with 3-Nitrobenzoic and 3,5-Dinitrobenzoic Acids

    Crystal Growth & Design · 2015-01-07

    Florent Simon, Simon Clevers, Gabin Gbabode, Nicolas Couvrat, Valérie Peulon‐Agasse, Morgane Sanselme, Valérie Dupray, Gérard Coquerel

    Read original paper ↗ ·

  42. Synthesis of Mesoporous CaMoO4 in Aqueous Solution

    Diffusion and defect data, solid state data. Part B, Solid state phenomena/Solid state phenomena · 2015-10-01

    Victor V. Atuchin∥⊥, O.P. Andreeva, Tatiana A. Gavrilova, N.A. Kalyzhnyi, Ilya V. Korolkov, E. A. Maximovskiy

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  43. Melamine/monoammonium phosphate complex as the polyphosphate substitute in flame retardant coatings

    Journal of Fire Sciences · 2016-01-14

    Anton Sergeevich Korotkov

    Read original paper ↗ ·

  44. Physical vapor transport growth and morphology of Bi2Se3 microcrystals

    Particuology · 2016-01-19

    Victor V. Atuchin∥⊥, Stanislav V Borisov, Tatiana A. Gavrilova, К. А. Кох, Natalia V. Kuratieva, Natalie V. Pervukhina

    Read original paper ↗ ·

  45. Structural and physical systematization of the nonlinear-optical borate crystals

    International Forum on Strategic Technology · 2016-06-01

    Макуха Владимир Карпович, Boris I. Kidyarov

    Read original paper ↗ ·

  46. Thermal expansion modeling of framework-type Na[AsW 2 O 9 ] and K[AsW 2 O 9 ]

    Materials Research Bulletin · 2016-08-11

    M. Mangir Murshed, Pei Zhao, Michael Fischer, Ashfia Huq, Evgeny V. Alekseev, Thorsten M. Gesing

    Read original paper ↗ ·

  47. Comparative Interrelationship of the Structural, Nonlinear-Optical and Other Acentric Properties for Oxide, Borate and Carbonate Crystals

    Crystals · 2017-04-12

    Boris I. Kidyarov

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  48. Structural and spectroscopic properties of new noncentrosymmetric self-activated borate Rb3EuB6O12 with B5O10 units

    Materials & Design · 2017-12-06

    Victor V. Atuchin∥⊥, Alexey Karpovich Subanakov, Aleksandr S. Aleksandrovsky, Баир Гармаевич Базаров, Jibzema G. Bazarova, Tatiana A. Gavrilova, А. С. Крылов, Мaxim S. Моlokeev, Aleksandr S. Oreshonkov, Sergey Yu. Stefanovich

    Read original paper ↗ ·

  49. High-throughput first-principles search for new ferroelectrics

    Physical review. B./Physical review. B · 2018-01-31

    Kevin F. Garrity

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  50. Two-photon absorption in undoped LiTaO3 crystals

    Optical Materials · 2018-02-22

    Ilya Sh. Steinberg, Anatoliy V. Kirpichnikov, Victor V. Atuchin∥⊥

    Read original paper ↗ ·
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