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1.


   
    A comparative study of the structure of copper and lead xanthates / S. A. Vorobyev [et al.] // J. Struct. Chem. - 2017. - Vol. 58, Is. 6. - P. 1144-1151, DOI 10.1134/S0022476617060117. - Cited References: 38 . - ISSN 0022-4766
Кл.слова (ненормированные):
copper xanthate -- lead xanthate -- dixanthogen -- structure -- XPS -- EXAFS -- solid state NMR
Аннотация: XPS, PbL3 and CuK EXAFS, solid state NMR, and EPR techniques are used to study insoluble products formed in the interaction of aqueous solutions of lead(II) nitrate and copper (II) sulfate with potassium nbutylxanthate (KX). The XPS spectra of lead xanthates with the composition PbX2 are similar to those of KX, and interatomic distances of 0.279 nm suggest a nearly ionic character of Pb–S bonds. In copper xanthate precipitating together with dixanthogen (approximately 15 wt.%), the Cu(I)–S bond length is smaller (0.229 nm), and copper coordination number of 2.9 in a composite with dixanthogen increases to 3.3 after its removal by washing with acetone. The XPS spectra indicate the covalent character of the bond and non-equivalence of xanthate radicals. Solid state 1H and 13C NMR spectra as well as the actual absence of metal lines under the measurement conditions demonstrate strong disordering of the structure of xanthates, which is stronger for PbX2 and weakest in CuX after the removal of dixanthogen. EPR reveals sulfur-containing radicals and Cu2+ in CuX, however, their amounts are insignificant and decrease after the washing with acetone. The results of the work are significant for the understanding of the reactivity of xanthates, in particular, under the conditions of flotation of base metal ores.

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Публикация на русском языке Сравнительное исследование структуры ксантогенатов меди и свинца [Текст] / C. А. Воробьев [и др.] // Журн. структ. химии. - 2017. - Т. 58 № 6. - С. 1191-1198

Держатели документа:
Institute of Chemistry and Chemical Technology, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation
Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russian Federation
Kirensky Insitute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Vorobyev, S. A.; Saikova, S. V.; Erenburg, S. B.; Trubina, S. V.; Ivanov, Y. N.; Иванов, Юрий Николаевич; Maksimov, N. G.; Mikhlin, Y. L.
}
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2.


   
    A non-typical sequence of phase transitions in (NH4)3GeF7: optical and structural characterization / S. V. Mel'nikova [et al.] // Dalton Trans. - 2016. - Vol. 45, Is. 12. - P. 5321-5327, DOI 10.1039/c5dt04907e. - Cited References:25. - The reported study was partially supported by RFBR, research project no. 15-02-02009 a . - ISSN 1477-9226. - ISSN 1477-9234
   Перевод заглавия: Необычная последовательность фазовых переходов в (NH4)3GeF7: Оптическое и структурное исследование
РУБ Chemistry, Inorganic & Nuclear
Рубрики:
Crystal-structure
   Powder diffraction

   NH4F

   Fluorination

Аннотация: Single crystals of germanium double salt (NH4)3GeF7 = (NH4)2GeF6·NH4F = (NH4)3[GeF6]F were grown and studied by the methods of polarization optics and X-ray diffraction. The birefringence Δn = (no − ne), the rotation angle of the optical indicatrix ϕ(T) and unit cell parameters were measured in the temperature range 100–400 K. Three structural phase transitions were found at the temperatures: T1↓ = 279.2 K (T1↑ = 279.4 K), T2↑ = 270 K (T2↓ = 268.9 K), T3↓ = 218 K (T3↑ = 227 K). An unusual sequence of symmetry transformations with temperature change was established: P4/mbm (Z = 2) (G1) ↔ Pbam (Z = 4) (G2) ↔ P21/c (Z = 4) (G3) ↔ Pa (Z = 8) (G4). The crystal structures of different phases were determined. The experimental data were additionally interpreted by a group-theoretical analysis of the complete condensate of order parameters taking into account the critical and noncritical atomic displacements. Strengthening of the N–H⋯F hydrogen bonds can be a driving force of the observed phase transitions.

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Держатели документа:
SB RAS, Lab Crystal Phys, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.
RAS, Inst Chem, Far Eastern Branch, Vladivostok 690022, Russia.
Siberian Fed Univ, Krasnoyarsk 660074, Russia.

Доп.точки доступа:
Mel'nikova, S. V.; Мельникова, Светлана Владимировна; Molokeev, M. S.; Молокеев, Максим Сергеевич; Laptash, N. M.; Misyul, S. V.; Мисюль, Сергей Валентинович; RFBR [15-02-02009 a]
}
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3.


   
    A novel Cr3+-doped stannate far red phosphor for plant lighting: structure evolution, broad-narrow spectrum tuning and application prospect / S. J. Gai, C. Zhou, L. Peng [et al.] // Mater. Today Chem. - 2022. - Vol. 26. - Ст. 101107, DOI 10.1016/j.mtchem.2022.101107. - Cited References: 50. - The authors would like to gratefully acknowledge funds from the National Natural Science Foundation of China (Grant No. 51974123), the Distinguished Youth Foundation of Hunan Province (Grant No.2020JJ2018), the Key R & D projects in Hunan Province (2020WK2016, 2020SK2032, 2021SK2047, 2022NK2044), the Natural Science Foundation of Hunan Province, China (Grant No. 2021JJ40261), the Hunan High Level Talent Gathering Project (2019RS1077&2020RC5007), the Scientific Research Fund of Hunan Provincial Education Department (19C0903), the Natural Sciences Foundation of Hunan Agricultural University, China (Grant No. 19QN11), Hunan Provincial Key Laboratory of Crop Germplasm Innovation and Resource Utilization Science Foundation (19KFXM12), Changsha Science and technology plan (KH2005114 and KH2201428), the Hunan Graduate Scientific Research Innovation Project (2022XC017) and the College Students' Innovative Training (S202110537012 and s202210537079x) . - ISSN 2468-5194
   Перевод заглавия: Новый станнатный инфракрасный люминофор, легированный Cr3+, для освещения растений: решение структуры, настройка широкого спектра и перспективы применения
Кл.слова (ненормированные):
Mg2SnO4: Cr3+ -- Chemical unit cosubstitution -- Emission tuning -- Local structural modification -- Plant growth LEDs
Аннотация: Chemical unit cosubstitution is an effective strategy to regulate the luminescence properties of phosphors, and it has attracted huge attention in the last few years. Following the design principles of the match of effective ion radius, atomic valence equilibrium and stoichiometric substitution, the local structure of crystal can be well customized, which is beneficial to develop high-performance luminescent materials. In this work, Mg2+-Sn4+ sites were cosubstituted by Zn2+-Ti4+ ion pairs in Mg2SnO4: Cr3+, respectively, and the emission spectra was successfully serially tuned from broad-band to narrow-band along with a unique variation trend of blue shift first and then slightly red shift. The photoluminescence excitation (PLE), photoluminescence (PL) spectra, lifetime decay, Raman spectra and electron paramagnetic resonance (EPR) were used to analyze the mechanism of luminescence tuning. Based on the manipulation of local structure, the as-observed distinct luminescence tuning can be well understood by the crystal field theory, nephelauxetic effect and changed Cr3+ capacity in this phosphor. Moreover, the adjusted narrow-band far-red emission spectra peak at 732 nm, matching the characteristic absorption of plant phytochrome PFR, has broad application prospects in the field of plant growth lighting. In addition, light-regulated dwarf potted tomato experiments were carried out to verify the application of far-red light in plant growth.

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Держатели документа:
College of Bioscience and Biotechnology, Hunan Agricultural University, Changsha, 410128, China
School of Chemistry and Materials Science, Hunan Agricultural University, Changsha, 410128, China
Hunan Optical Agriculture Engineering Technology Research Center, Changsha, 410128, China
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk660036, Russian Federation

Доп.точки доступа:
Gai, S. J.; Zhou, C.; Peng, L.; Wu, M. H.; Gao, P. X.; Su, L. J.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Zhou, Z.; Xia, M.
}
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4.


   
    A quantum chemical study of the formation of 2-hydroperoxy-coelenterazine in the Ca2+-regulated photoprotein obelin / L. Y. Antipina [et al.] // Journal of Structural Chemistry. - 2011. - Т. 52, № 5. - P870-875 . - ISSN 0022-4766. - ISSN 1573-8779

РИНЦ
Держатели документа:
Institute of Biophysics,Siberian Division,Russian Academy of Sciences
L. V. Kirensky Institute of Physics,Siberian Division,Russian Academy of Sciences
M. F. Reshetnev Siberian State Aerospace University

Доп.точки доступа:
Antipina, L.Y.; Tomilin, F. N.; Томилин, Феликс Николаевич; Ovchinnikov, S.G.; Vysotskii, E.S.
}
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5.


   
    A quantum chemical study of the formation of 2-hydroperoxy-coelenterazine in the Сa2+-regulated photoprotein obelin / L. Y. Antipina [et al.] // J. Struct. Chem. - 2011. - Vol. 52, Is. 5. - P. 870-875. - Cited References: 19. - The work was supported by RFBR (07-04-00930-a), the "Molecular and Cell Biology" Program of the Presidium of the Russian Academy of Sciences, and the Program of the Siberian Division of the Russian Academy of Sciences (project No. 2) within the implementation of the Federal Targeted Program "Scientific and Scientific Pedagogical Personnel of Innovative Russia, 2010" (P333 and P213). . - ISSN 0022-4766
РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical
Рубрики:
CALCIUM-DISCHARGED OBELIN
   SEMIEMPIRICAL METHODS

   1.7 ANGSTROM

   OPTIMIZATION

   PARAMETERS

   MECHANISM

   FLUORESCENCE

   ELEMENTS

   PROTEIN

   EMITTER

Кл.слова (ненормированные):
coelenterazine -- 2-hydroperoxy-coelenterazine -- Obelia longissima -- Renilla muelleri
Аннотация: The Ca2+-regulated photoprotein obelin determines the luminescence of the marine hydroid Obelia longissima. Bioluminescence is initiated by calcium and appears as a result of the oxidative decarboxylation related to the coelenterazine substrate. The luciferase of the luminescent marine coral Renilla muelleri (RM) also uses coelenterazine as a substrate. However, three proteins are involved in the in vivo bioluminescence of these animals: luciferase, green fluorescent protein, and Ca2+-regulated coelenterazine-binding protein (CBP). In fact, CBP that contains one strongly bound coelenterazine molecule is the RM luciferase substrate in the in vivo bioluminescent reaction. Coelenterazine becomes available for oxygen and the reaction with luciferase only after binding CBP with calcium ions. Unlike Ca2+-regulated photoproteins, the coelenterazine molecule is not activated by oxygen in the CBP molecule. In this work, by means of quantum chemical methods the behavior of substrates in these proteins is analyzed. It is shown that coelenterazine can form different tautomers: CLZ(2H) and CLZ(7H). The formation of 2-hydroperoxy-coelenterazine is studied. According to the obtained data, these proteins use different forms of the substrates for the reaction. In obelin, the substrate is in the CLZ(2H) form that affords hydrogen peroxide. In RM, coelenterazine is in the CLZ(7H) form, and therefore, CBP is not activated by oxygen.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk, Russia
Russian Acad Sci, Inst Biophys, Siberian Div, Krasnoyarsk, Russia
MF Reshetnev Siberian State Aerosp Univ, Krasnoyarsk, Russia

Доп.точки доступа:
Antipina, L. Yu.; Tomilin, F. N.; Томилин, Феликс Николаевич; Vysotski, E. S.; Высоцкий, Евгений Степанович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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6.


    Maksimov, E. G.
    Ab initio calculations of the physical properties of ionic crystals / E. G. Maksimov, V. I. Zinenko, N. G. Zamkova // Phys. Usp. - 2004. - Vol. 47, Is. 11. - P. 1075-1099, DOI 10.1070/PU2004v047n11ABEH001796. - Cited References: 90 . - ISSN 1063-7869
РУБ Physics, Multidisciplinary
Рубрики:
STRUCTURAL PHASE-TRANSITION
   LOCAL-FIELD CORRECTIONS

   INDUCED BREATHING MODEL

   ZINC-BLENDE STRUCTURE

   ELECTRON-GAS THEORY

   LATTICE-DYNAMICS

   MICROSCOPIC CALCULATIONS

   MACROSCOPIC POLARIZATION

   STATISTICAL-MECHANICS

   1ST-PRINCIPLES THEORY

Аннотация: First-principles calculations of the physical properties of ionic crystals are reviewed. Two markedly different approaches within the framework of the density functional theory are described. In one of them, the electron spectrum and wave functions are treated within the standard band picture based on the solution of Kohn-Sham equations. In the second approach, the total electron density of a crystal is represented as a super-position of the densities of individual ions. The problem of determining the electric polarization of a crystal is discussed for each approach. It is shown that it is the use of Bloch functions rather than the physics of the phenomenon that complicates the solution of this problem within the Kohn-Sham framework. The deformable and polarizable ion model is described in detail, and its application to calculating many properties of ionic crystals, including the lattice dynamics and structural stability of crystal phases, is discussed.

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Держатели документа:
Russian Acad Sci, PN Lebedev Phys Inst, Moscow 119991, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
P N Lebedev Physics Institute, Russian Academy of Sciences, Leninskii prosp. 53, 119991 Moscow, Russian Federation
L V Kirenskii Inst. of Phys., Siberian Division, Russian Academy of Sciences, Akademgorodok, 660036 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Zinenko, V. I.; Зиненко, Виктор Иванович; Zamkova, N. G.; Замкова, Наталья Геннадьевна
}
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7.


    Nemtsev, I. V.
    Ab initio study of interrelation between structural, magnetic and optical properties of MnGa2O4 and MnCo2O4 spinels / I. V. Nemtsev, V. S. Zhandun // Euro-asian symposium "Trends in magnetism" (EASTMAG-2019) : Book of abstracts / чл. конс. ком.: S. G. Ovchinnikov, N. V. Volkov [et al.] ; чл. прогр. ком. D. M. Dzebisashvili [et al.]. - 2019. - Vol. 2. - Ст. K.P27. - P. 364-365. - Cited References: 1. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project No. 18-42-243019: ”Firstprinciples studies of the polarization, magnetic, electronic, and magnetoelectric properties of functional compounds with a spinel structure containing 3d and 4f ions”. This work has been carried out using computing resources of the federal collective usage center Complex for Simulation and Data Processing for Mega-science Facilities at NRC “Kurchatov Institute”, http://ckp.nrcki.ru/ . - ISBN 978-5-9500855-7-4

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russia

Доп.точки доступа:
Ovchinnikov, S. G. \чл. конс. ком.\; Овчинников, Сергей Геннадьевич; Volkov, N. V. \чл. конс. ком.\; Волков, Никита Валентинович; Dzebisashvili, D. M. \чл. прогр. ком.\; Дзебисашвили, Дмитрий Михайлович; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Немцев, Иван Васильевич; Российская академия наук; Уральское отделение РАН; Институт физики металлов им. М. Н. Михеева Уральского отделения РАН; Уральский федеральный университет им. первого Президента России Б.Н. Ельцина; Российский фонд фундаментальных исследований; Euro-Asian Symposium "Trends in MAGnetism"(7 ; 2019 ; Sept. ; 8-13 ; Ekaterinburg); "Trends in MAGnetism", Euro-Asian Symposium(7 ; 2019 ; Sept. ; 8-13 ; Ekaterinburg)
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}
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8.


    Zhandun, V. S.
    Ab Initio study of the relation between the structural, magnetic, and optical properties of normal and inverse MnGa2O4 spinels / V. S. Zhandun, A. V. Nemtsev // J. Exp. Theor. Phys. - 2020. - Vol. 130, Is. 3. - P. 418-422, DOI 10.1134/S106377612002017X. - Cited References: 20. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project no. 18-42-243019: "First-principles studies of the polarization, magnetic, electronic, and magnetoelectric properties of functional compounds with a spinel structure containing 3d and 4f ions." . - ISSN 1063-7761. - ISSN 1090-6509
Рубрики:
STABILITY
Аннотация: The electronic, magnetic, and optical properties of MnGa2O4 in the structure of the normal and inverse spinels are subjected to an ab initio investigation and comparison. The generalized gradient approximation (GGA) predicts that the normal MnGa2O4 spinel is a semiconductor with a bandgap of about 0.7 eV, and a bandgap in the structure of the inverse spinel appears only in terms of the GGA + U approach. A simple exchange interaction model is used to calculate exchange integrals. In both structure types, MnGa2O4 exhibits antiferromagnetic behavior, and the normal structure is energetically favorable. The inverse spinel becomes energetically favorable only when a negative pressure is applied. The absorption spectra of the normal spinel are found to have a spectral window at a wavelength larger than 450 nm.

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Публикация на русском языке Жандун, Вячеслав Сергеевич. Исследование в рамках подхода ab initio взаимосвязи структурных, магнитных и оптических свойств нормальных и обратных шпинелей MnGa2O4 [Текст] / В. С. Жандун, А. В. Немцев // Журн. эксперим. и теор. физ. - 2020. - Т. 157 Вып. 3. - С. 498-503

Держатели документа:
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Fed Res Ctr,Krasnoyarsk Sci Ctr, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Немцев, Андрей В.; Nemtsev, A. V.; Жандун, Вячеслав Сергеевич; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory; Krasnoyarsk Regional Fund of Science [18-42-243019]
}
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9.


   
    Action of the atomic and electronic structure of pheromone molecules on the effectiveness of communication in xylophagous insects / P. V. Artyushenko [et al.] // J. Struct. Chem. - 2016. - Vol. 57, Is. 2. - P. 287-293, DOI 10.1134/S0022476616020074. - Cited References:27. - This work was supported by RFBR projects Nos. 13-04-00375 and16-04-00132. . - ISSN 0022-4766. - ISSN 1573-8779
РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical
Рубрики:
Monochamus-galloprovincialis coleoptera
   Density-functional theories

   Beetle Ips-typographus

   Pine sawyer beetle

   Aggregation pheromone

   Cerambycidae

   Attraction

   Components

   Attack

   Set

Кл.слова (ненормированные):
atomic and electronic structure -- functional density methods -- absorption -- spectra -- excited states -- xylophages -- pheromones
Аннотация: The B3LYD /6-31(p,d) density functional method is applied to pheromones of the forest xylophagous insects Ips typographus L., Monochamus urussovi Fisch., and Monochamus galloprovincialis Oliv. to calculate the absorption spectra and find excited states. The calculated results are used to assess the possible activity of the molecules when they are affected by solar radiation.

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Публикация на русском языке Влияние атомной и электронной структуры молекул феромонов на эффективность коммуникации насекомых-ксилофагов [Текст] / П. В. Артюшенко [и др.] // Журн. структ. химии. - 2016. - Т. 57 № 2. - С. 304-310

Держатели документа:
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk, Russia.
Siberian Fed Univ, Krasnoyarsk, Russia.
Russian Acad Sci, Siberian Branch, KSC Presidium, Int Res Ctr Studies Extreme States Organism, Krasnoyarsk, Russia.
Russian Acad Sci, Siberian Branch, Sukachev Inst Forest, Krasnoyarsk, Russia.

Доп.точки доступа:
Artyushenko, P. V.; Артюшенко, Полина Владимировна; Tomilin, F. N.; Томилин, Феликс Николаевич; Kuzubov, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Tsikalova, P. E.; Ovchinnikova, T. M.; Soukhovolsky, V. G.; RFBR [13-04-00375, 16-04-00132]
}
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10.


   
    Aliovalent substitution toward reinforced structural rigidity in Ce3+-doped garnet phosphors featuring improved performance / T. Hu [et al.] // J. Mater. Chem. C. - 2019. - Vol. 7, Is. 46. - P. 14594-14600, DOI 10.1039/c9tc05354a. - Cited References: 38. - This work was supported by the National Natural Science Foundation of China (No. 51722202 and 51972118), the Guangdong Provincial Science & Technology Project (2018A050506004) and the Fundamental Research Funds for the Central Universities (D2190980). . - ISSN 2050-7534
   Перевод заглавия: Алиовалентное замещение с целью усиления структурной жесткости в люминофорных гранатах, легированных Ce3 + и имеющих улучшенные характеристики
Кл.слова (ненормированные):
Color -- Deterioration -- Efficiency -- Gallium alloys -- Garnets -- III-V semiconductors -- Indium alloys -- Photoluminescence -- Reinforcement -- Rigidity -- Semiconductor alloys -- Thermal Engineering -- Thermodynamic stability
Аннотация: Highly efficient phosphors with thermal stability and color-tunable emission are required for the fabrication of phosphor-converted white light-emitting diodes (pc-WLEDs). Currently developed engineering strategies are generally successful in photoluminescence tuning but, unfortunately, suffer severe deterioration in emission intensity/efficiency and/or thermal stability. Herein, an efficient aliovalent substitution strategy toward reinforced structural rigidity is proposed and demonstrated experimentally. By incorporating Be2+ ion into the garnet-type Lu2SrAl4SiO12:Ce3+ phosphor, the phosphor shows enhanced internal/external quantum efficiency, from 79.2%/26.7% to 84.5%/32.9%, photoluminescence tuning from green (peaking at ∼512 nm) to yellow (peaking at ∼552 nm), and zero thermal quenching, even up to 200 °C. The Be2+ substitution at the Al2/Si2 site enables stable and rigid local surroundings around the Ce3+ activator, which is responsible for the unprecedented performance. In addition, high-quality warm WLED devices with a luminous efficiency of 158.1 lm W-1, correlated color temperature of 3858 K and high color rendering index of 81.7, are obtained by combining Lu2SrAl4SiO12:Ce3+,Be2+ as the yellow emitter, CaAlSiN3:Eu2+ as the red emitter and a blue-emitting InGaN chip. These findings highlight a new strategy for performance optimization of LED phosphors by selecting rigid covalent compounds with further reinforced structural rigidity via aliovalent substitution.

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Держатели документа:
State Key Laboratory of Luminescent Materials and Devices, Institute of Optical Communication Materials, South China University of Technology, Guangzhou, 510641, China
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, 680021, Russian Federation

Доп.точки доступа:
Hu, T.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Xia, Z.; Zhang, Q.
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