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Thermodynamic properties of vanadium oxypentafluoride (IV) (NH4)3VOF5 / E. V. Bogdanov, E. I. Pogoreltsev, A. V. Kartashev [et al.] // Phys. Solid State. - 2020. - Vol. 62, Is. 7. - P. 1271-1279, DOI 10.1134/S1063783420070057. - Cited References: 17. - This study was supported by the Russian Foundation for Basic Research, the Government of the Krasnoyarsk Territory, and the Krasnoyarsk Territorial Foundation for Support of Scientific and R&D Activity, project no. 18-42-243003 “Effect of Deuteration on Orientational Ordering and Phase Transitions in Ammonium Fluorine-Oxygen Vanadates” . - ISSN 1063-7834
Кл.слова (ненормированные):
oxyfluorides -- phase transitions -- specific heat -- birefringence -- thermal expansion -- pressure susceptibility
Аннотация: The (NH4)3VOF5 crystals have been synthesized and their homogeneity and single-phase structure has been established by the X-ray diffraction, energy dispersive spectroscopy, and X-ray photoelectron spectroscopy studies. The investigations of the temperature dependences of specific heat, entropy, strain, and pressure susceptibility show the occurrence of three phase transitions caused by the structural transformations in the (NH4)3VOF5 crystals. The T–p phase diagram shows the temperature limits of stability of the crystalline phases implemented in (NH4)3VOF5. The optical and dielectric studies disclose the ferroelastic nature of the phase transitions. An analysis of the experimental data together with the data on the isostructural (NH4)3VO2F4 crystal makes it possible to distinguish the physical properties of oxyfluorides containing vanadium of different valences (IV and V).

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Публикация на русском языке Термодинамические свойства оксипентафторида ванадия (IV), (NH4)3VOF5 [Текст] / Е. В. Богданов, Е. И. Погорельцев, А. В. Карташев [и др.] // Физ. тверд. тела. - 2020. - Т. 62 Вып. 7. - С. 1123-1131

Держатели документа:
Kirensky Institute of Physics, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Krasnoyarsk State Agrarian University, Institute of Engineering Systems and Power, Krasnoyarsk, 660049, Russian Federation
Siberian Federal University, Institute of Engineering Physics and Radio Electronics, Krasnoyarsk, 660041, Russian Federation
Institute of Chemistry, Far Eastern Branch, Russian Academy of Sciences, Vladivostok, 690022, Russian Federation

Доп.точки доступа:
Bogdanov, E. V.; Богданов, Евгений Витальевич; Pogoreltsev, E. I.; Погорельцев, Евгений Ильич; Kartashev, A. V.; Карташев, Андрей Васильевич; Gorev, M. V.; Горев, Михаил Васильевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Mel'nikova, S. V.; Мельникова, Светлана Владимировна; Flerov, I. N.; Флёров, Игорь Николаевич; Laptash, N. M.
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Fano feature induced by a bound state in the continuum via resonant state expansion / P. S. Pankin, D. N. Maksimov, K.-P. Chen, I. V. Timofeev // Sci. Rep. - 2020. - Vol. 10, Is. 1. - Ст. 13691, DOI 10.1038/s41598-020-70654-2. - Cited References: 60. - This work was supported by Russian Foundation for Basic Research project No. 19-52-52006. This project is also supported by by the Higher Education Sprout Project of the National Chiao Tung University and Ministry of Education and the Ministry of Science and Technology (MOST No. 107-2221-E-009-046-MY3; No. 108-2923-E-009-003-MY3) . - ISSN 2045-2322
Кл.слова (ненормированные):
computer simulation -- crystal -- light scattering
Аннотация: We consider light scattering by an anisotropic defect layer embedded into anisotropic photonic crystal in the spectral vicinity of an optical bound state in the continuum (BIC). Using a resonant state expansion method we derive an analytic solution for reflection and transmission amplitudes. The analytic solution is constructed via a perturbative approach with the BIC as the zeroth order approximation. The solution is found to describe the collapsing Fano feature in the spectral vicinity of the BIC. The findings are confirmed via comparison against direct numerical simulations with the Berreman transfer matrix method.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Institute of Imaging and Biomedical Photonics, National Chiao Tung University, Tainan, Taiwan, 71150, Taiwan

Доп.точки доступа:
Pankin, P. S.; Панкин, Павел Сергеевич; Maksimov, D. N.; Максимов, Дмитрий Николаевич; Chen, K.-P.; Timofeev, I. V.; Тимофеев, Иван Владимирович
}
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Prediction of orientation relationships and interface structures between α-, β-, γ-FeSi2 and Si phases / M. A. Visotin, I. A. Tarasov, A. S. Fedorov [et al.] // Acta Crystallogr. B. - 2020. - Vol. 76. - P. 469-482, DOI 10.1107/S2052520620005727. - Cited References: 85. - The following funding is acknowledged: Russian Science Foundation (grant No. 16-13-00060-Pi). . - ISSN 2052-5206

РУБ Chemistry, Multidisciplinary + Crystallography
Рубрики:
THERMAL-EXPANSION
   BETA-FESI2 FILMS
   GROWTH
   SILICON
   DIFFRACTION
Кл.слова (ненормированные):
interface structure -- structure prediction -- orientation relationship -- near-coincidence site -- edge-to-edge matching -- iron silicide -- DFT calculations -- thermal expansion
Аннотация: A pure crystallogeometrical approach is proposed for predicting orientation relationships, habit planes and atomic structures of the interfaces between phases, which is applicable to systems of low-symmetry phases and epitaxial thin film growth. The suggested models are verified with the example of epitaxial growth of α-, γ- and β-FeSi2 silicide thin films on silicon substrates. The density of near-coincidence sites is shown to have a decisive role in the determination of epitaxial thin film orientation and explains the superior quality of β-FeSi2 thin grown on Si(111) over Si(001) substrates despite larger lattice misfits. Ideal conjunctions for interfaces between the silicide phases are predicted and this allows for utilization of a thin buffer α-FeSi2 layer for oriented growth of β-FeSi2 nanostructures on Si(001). The thermal expansion coefficients are obtained within quasi-harmonic approximation from the DFT calculations to study the influence of temperature on the lattice strains in the derived interfaces. Faster decrease of misfits at the α-FeSi2(001)||Si(001) interface compared to γ-FeSi2(001)||Si(001) elucidates the origins of temperature-driven change of the phase growing on silicon substrates. The proposed approach guides from bulk phase unit cells to the construction of the interface atomic structures and appears to be a powerful tool for the prediction of interfaces between arbitrary phases for subsequent theoretical investigation and epitaxial film synthesis.

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Держатели документа:
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Visotin, M. A.; Высотин, Максим Александрович; Tarasov, I. A.; Тарасов, Иван Анатольевич; Fedorov, A. S.; Федоров, Александр Семенович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Russian Science FoundationRussian Science Foundation (RSF) [16-13-00060-Pi]
}
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Calorimetric, dilatometric and DTA under pressure studies of the phase transitions in elpasolite (NH4)2KZrF7 / M. V. Gorev, A. V. Kartashev, E. V. Bogdanov [et al.] // J. Fluor. Chem. - 2020. - Vol. 235. - Ст. 109523, DOI 10.1016/j.jfluchem.2020.109523. - Cited References: 45. - The reported study was funded by RFBR according to the research project No. 18-02-00269 a. X-ray and dilatometric data were obtained using the equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center "Krasnoyarsk Science Center SB RAS" . - ISSN 0022-1139
Кл.слова (ненормированные):
Phase transition -- Fluorides -- Heat capacity -- Entropy -- Thermal expansion -- High pressure
Аннотация: Heat capacity, thermal expansion, and sensitivity to the hydrostatic pressure of (NH4)2KZrF7 elpasolite are studied in a wide temperature range. The changes in deformation and entropy during successive phase transitions are determined: Δ(ΔV/V) = 3·10−4; ΔS = 8 J/mol K The temperatures and entropies of phase transitions turned out to be slightly sensitive to pressure changes. An analysis of the entropy of phase transformations was performed in the framework of the model of the cubic phase structure Fm-3 m. In the low temperature phase, an anomalous behavior of thermodynamic properties, which is not characteristic of phase transitions, was observed, accompanied by a significant change in the crystal lattice entropy.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Institute of Engineering Physics and Radioelectronics, Siberian Federal University, Krasnoyarsk, 660074, Russian Federation
Astafijev Krasnoyarsk State Pedagogical University, Krasnoyarsk, 660049, Russian Federation
Institute of Engineering Systems and Energy, Krasnoyarsk State Agrarian University, Krasnoyarsk, 660049, Russian Federation
Institute of Chemistry, Far Eastern Department of RAS, Vladivostok, 690022, Russian Federation

Доп.точки доступа:
Gorev, M. V.; Горев, Михаил Васильевич; Kartashev, A. V.; Карташев, Андрей Васильевич; Bogdanov, E. V.; Богданов, Евгений Витальевич; Flerov, I. N.; Флёров, Игорь Николаевич; Laptash, N. M.
}
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Anisotropy of piezocaloric effect at ferroelectric phase transitions in ammonium hydrogen sulphate / E. A. Mikhaleva, M. V. Gorev, M. S. Molokeev [et al.] // J. Alloys Compd. - 2020. - Vol. 839. - Ст. 155085, DOI 10.1016/j.jallcom.2020.155085. - Cited References: 31. - The reported study was supported by the Russian Science Foundation (project no. 19-72-00023 ). X-ray and dilatometric data were obtained using the equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center "Krasnoyarsk Science Center SB RAS" . - ISSN 0925-8388
Кл.слова (ненормированные):
Piezocaloric effect -- Phase transition -- Ferroelectrics -- Thermal expansion -- High-pressure -- Entropy
Аннотация: The role of anisotropy of the thermal expansion in formation of piezocaloric effect (PCE) near ferroelectric phase transitions in NH4HSO4 was studied. Strong difference in linear baric coefficients and as a result in intensive and extensive PCE associated with the different crystallographic axes was found. PCE giving the main contribution to the barocaloric effect were determined at both phase transitions. Rather strong effect of the lattice dilatation on the tuning of PCE was observed. Comparative analysis of PCE at the phase transitions in different materials showed that NH4HSO4 can be considered as a promising solid-state refrigerant. A hypothetical cooling cycle based on alternate using uniaxial pressure along two axes was considered.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Institute of Engineering Physics and Radioelectronics, Siberian Federal University, Krasnoyarsk, 660074, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, 680021, Russian Federation
Astafijev Krasnoyarsk State Pedagogical University, Krasnoyarsk, 660049, Russian Federation

Доп.точки доступа:
Mikhaleva, E. A.; Михалева, Екатерина Андреевна; Gorev, M. V.; Горев, Михаил Васильевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Kartashev, A. V.; Карташев, Андрей Васильевич; Flerov, I. N.; Флёров, Игорь Николаевич
}
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    Negative thermal expansion in one-dimension of a new double sulfate AgHo(SO4)2 with isolated SO4 tetrahedra / Y. G. Denisenko, V. V. Atuchin, M. S. Molokeev [et al.] // J. Mater. Sci. Technol. - 2021. - Vol. 76. - P. 111-121, DOI 10.1016/j.jmst.2020.10.026. - Cited References: 55. - This work was financially supported by the Russian Foundation for Basic Research (Nos. 18-02-00754 and 18-32-20011 ), the National Scientific Foundations of China (No. 11974360 ) and the Russian Science Foundation (No. 19-42-02003 , in the part of conceptualization). M.S. Molokeev, A.S. Aleksandrovsky, A.S. Krylov, and A.S. Oreshonkov are grateful to Basic Project of the Ministry of Science of the Russian Federation in part of XRD, luminescent and Raman studies. IR-spectrometry was performed using resources of the Research Resource Center "Natural Resource Management and Physico-Chemical Research". Use of equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center «Krasnoyarsk Science Center SB RAS» is acknowledged . - ISSN 1005-0302
   Перевод заглавия: Отрицательное тепловое расширение в одном направлении двойного сульфата AgHo(SO4)2 с изолированными тетраэдрами SO4
Кл.слова (ненормированные):
Sulfate -- Crystal structure -- Thermal expansion -- Raman -- Photoluminescence -- Band structure
Аннотация: A double holmium-silver sulfate was obtained for the first time. The temperature intervals for the formation and stability of the compound were determined by differential scanning calorimetry. The crystal structure of AgHo(SO4)2 was determined by Rietveld method. The X-ray diffraction (XRD) analysis showed that the compound crystallizes in the monoclinic syngony, space group P21/m, with the unit cell parameters a = 4.71751 (4) Å, b = 6.84940 (6) Å and c = 9.89528 (9) Å, β = 95.1466 (4)°, V = 318.448 (5) Å3, Z = 2, RB = 1.55 %, T = 303 K. Two types of sulfate tetrahedra were found in the structure, which significantly affected the spectral properties in the infrared range. In the temperature range of 143−703 K, a negative thermal expansion along the b direction accompanied by a positive thermal expansion along the a and c directions was observed. It was established that negative thermal expansion is the result of the deformation of sulfate tetrahedra, which is affected by the movement of holmium and silver atoms. The excitation in the blue spectral range (457.9 nm) produces a luminescence in light blue (489 nm), green (545 nm) and red (654 nm) spectral ranges, and the latter two were of comparable intensity that is favorable for WLED sources. The observed luminescent band distribution is ascribed to the specific crystal field at Ho3+ ion sites rather than a variation of radiationless probability.

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Держатели документа:
Institute of Chemistry, Tyumen State University, Tyumen, 625003, Russian Federation
Institute of Inorganic and Analytical Chemistry, Justus-Liebig-University of Giessen, Giessen, 35392, Germany
Department of General and Special Chemistry, Industrial University of Tyumen, Tyumen, 625000, Russian Federation
Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk, 630090, Russian Federation
Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, Novosibirsk, 630090, Russian Federation
Research and Development Department, Kemerovo State University, Kemerovo, 650000, Russian Federation
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
Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing, 100190, China
Laboratory of Coherent Optics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Institute of Nanotechnology, Spectroscopy and Quantum Chemistry, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Center for Materials Research (LaMa), Justus-Liebig-University Giessen, Giessen, 35392, Germany
University of the Chinese Academy of Sciences, Beijing, 100049, China
Laboratory of the Chemistry of Rare Earth Compounds, Institute of Solid State Chemistry, UB RAS, Ekaterinburg, 620137, Russian Federation

Доп.точки доступа:
Denisenko, Y. G.; Atuchin, V. V.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Wang, N.; Jiang, X.; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Krylov, A. S.; Крылов, Александр Сергеевич; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Sedykh, A. E.; Volkova, S. S.; Lin, Z.; Andreev, O. V.; Muller-Buschbaum, K.
}
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Iron disilicide lattice thermal expansion coefficients from first principle calculations / M. A. Pugachevskii, A. N. Chibisov, A. S. Fedorov // The Fifth Asian School-Conference on Physics and Technology of Nanostructured Materials : Proceedings. - VLadivostok : Dalnauka Publishing, 2020. - Ст. III.31.04o. - P. 83 . - ISBN 978-5-8044-1698-1

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Доп.точки доступа:
Visotin, M. A.; Высотин, Максим Александрович; Tarasov, I. A.; Тарасов, Иван Анатольевич; Fedorov, A. S.; Федоров, Александр Семенович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Asian School-Conference on Physics and Technology of Nanostructured Materials(5 ; 2020 ; 30 Jul - 3 Aug ; Vladivostok); Азиатская школа-конференция по физике и технологии наноструктурированных материалов(5 ; 2013 ; 30 июля - 3 авг. ; Владивосток)
}
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    Investigation of thermal properties and structure of complex fluoride K3ZrF7 / M. V. Gorev, M. S. Molokeev, A. V. Kartashev [et al.] // J. Fluor. Chem. - 2021. - Vol. 241. - Ст. 109677, DOI 10.1016/j.jfluchem.2020.109677. - Cited References: 44. - The reported study was funded by RFBR according to the research project No. 18-02-00269 a. X-ray and dilatometric data were obtained using the equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center "Krasnoyarsk Science Center SB RAS" . - ISSN 0022-1139
   Перевод заглавия: Исследование теплофизических свойств и структуры комплексного фторида K3ZrF7
Кл.слова (ненормированные):
Phase transition -- Fluorides -- Structure -- Heat capacity -- Entropy -- Thermal expansion
Аннотация: X-ray, calorimetric and dilatometric studies of K3ZrF7 revealed the existence of the phase transition Fm-3m ↔ R-3m at T0 = 320 K. The structural model assumes a disorder of a pentagonal bipyramid ZrF7 with the following ratio of equivalent orientation positions in the initial and distorted phases: 12 to 6. A good agreement was found between the experimental and model-calculated changes in strain and entropy during the phase transition. A comparative analysis of entropy and structural parameters of related fluorides K3ZrF7 - (NH4)2KZrF7 - (NH4)3ZrF7 was performed. The anomalous behavior of thermodynamic properties in the range 140−230 K is not typical for phase transitions and is accompanied by a significant change in the entropy of the crystal lattice.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660074, Russian Federation
Institute of Chemistry, Far Eastern Department of RAS, Vladivostok, 690022, Russian Federation

Доп.точки доступа:
Gorev, M. V.; Горев, Михаил Васильевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Kartashev, A. V.; Карташев, Андрей Васильевич; Pogoreltsev, E. I.; Погорельцев, Евгений Ильич; Mel'nikova, S. V.; Мельникова, Светлана Владимировна; Laptash, N. M.; Flerov, I. N.; Флёров, Игорь Николаевич
}
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    Intrinsic isotropic near-zero thermal expansion in Zn4B6O12X (X = O, S, Se) / Y. Q. Liu, D. J. Mei, N. Z. Wang [et al.] // ACS Appl. Mater. Interfaces. - 2020. - Vol. 12, Is. 34. - P. 38435-38440, DOI 10.1021/acsami.0c12351. - Cited References: 43. - This work was supported by the National Scientific Foundations of China (Grants 51872297, 51702330, 11974360, 51972208, 51890864, and 51802321), Russian Foundation for Basic Research (Grant 17-52-53031), and Fujian Institute of Innovation (FJCXY18010201) in CAS. X.J. acknowledges the support from the Youth Innovation Promotion Association in CAS (Grant 2017035) and Youth Talent Promotion Project from China Association for Science and Technology . - ISSN 1944-8244. - ISSN 1944-8252
   Перевод заглавия: Близкое к нулю изотропное тепловое расширение в Zn4B6O12X (X = O, S, Se)

РУБ Nanoscience & Nanotechnology + Materials Science, Multidisciplinary
Рубрики:
CRYSTAL
Кл.слова (ненормированные):
intrinsic isotropic zero thermal expansion -- phonon mode -- first-principals vibration analysis -- borate -- sodalite cage structure
Аннотация: Zero thermal expansion (ZTE) materials, keeping size constant as temperature varies, are valuable for resisting the deterioration of the performance from environmental temperature fluctuation, but they are rarely discovered due to the counterintuitive temperature-size effect. Herein, we demonstrate that a family of borates with sodalite cage structure, Zn4B6O12X (X = O, S, Se), exhibits intrinsic isotropic near-ZTE behaviors from 5 to 300 K. The very low thermal expansion is mainly owing to the coupling rotation of [BO4] rigid groups constrained by the bonds between Zn and cage-edged O atoms, while the central atoms in the cage have a negligible contribution. Our study has significant implications on the understanding of the ZTE mechanism and exploration of new ZTE materials.

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Держатели документа:
Chinese Acad Sci, Tech Inst Phys & Chem, Beijing 100190, Peoples R China.
Univ Chinese Acad Sci, Beijing 100049, Peoples R China.
Shanghai Univ Engn Sci, Coll Chem & Chem Engn, Shanghai 201620, Peoples R China.
Fed Res Ctr KSC SB RAS, Lab Crystal Phys, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Liu, Youquan; Mei, Dajiang; Wang, Naizheng; Molokeev, M. S.; Молокеев, Максим Сергеевич; Jiang, Xingxing; Lin, Zheshuai
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10.

Tarasov, I. A.
α-FeSi2 as a buffer layer for β-FeSi2 growth: analysis of orientation relationships in silicide/Silicon, silicide/silicide heterointerfaces / I. A. Tarasov, I. A. Bondarev, A. I. Romanenko // J. Surf. Ingestig. - 2020. - Vol. 14, Is. 4. - P. 851-861, DOI 10.1134/S1027451020040357. - Cited References: 74. - The work was supported by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project no. 18-42-243013. The work was partially supported by the Ministry of Education and Science of the Russian Federation and by Siberian Branch of the Russian Academy of Sciences (Project II.8.70) . - ISSN 1027-4510. - ISSN 1819-7094

РУБ Physics, Condensed Matter
Рубрики:
β-FeSi2 thin-films
Thermal-expansion
Phase-transformation
Кл.слова (ненормированные):
iron silicide -- interface structure -- orientation relationship -- near coincidence site lattice -- edge-to-edge matching -- plane-to-plane matching
Аннотация: In this manuscript, we attempt to clarify the capability of utilisation of α-FeSi2 nanocrystals as a buffer layer for growth of monocrystalline/high-quality β-FeSi2 direct-gap semiconductor from the point of view of the crystal lattice misfits and near coincidence site (NCS) lattices. Iron silicides-based nanostructures have a wide spectrum of possible industrial applications in different fields. Mainly, interest in these functional materials is caused by their ecological safety and Earth’s core abundance that give us the opportunity for greener future with highly effective electronic devices. β-FeSi2 phase due to its allowed direct transition with energy close to 0.87 eV can be used as active material in light emission diodes (LED). Utilisation of buffer layers between silicon substrate and give one more tool to engineer the band structure of semiconducting β‑FeSi2 phase. We attempt to clarify the capability of the utilisation of the α-FeSi2 phase as a buffer layer for the growth of β-FeSi2 direct-gap semiconductor from the point of view of the crystal lattice misfits and near coincidence site (NCS) lattices. Possible β-FeSi2/α-,γ-,s-FeSi2/Si orientation relationships (ORs) and habit planes were examined with crystallogeometrical approaches and compared with β-FeSi2/Si ones. The lowest interplanar and interatomic spacing misfits between silicon lattice and a silicide one are observed for the pair of s-FeSi2{011}[200]/Si{022}[100] at room temperature and equal to –0.57%. The least interplanar and interatomic spacing misfit of 1.7 and 1.88%, respectively, for β-FeSi2/Si, can be decreased as low as –0.67 (interplanar) and 0.87 (interatomic) % by placing an α-FeSi2 layer between silicon and β-FeSi2 phase. It is stated that the growth of metastable γ-FeSi2 is also favourable on silicon due to low interplanar and interatomic spacing misfit (–0.77%) and a higher density of NCS in comparison with s-FeSi2. Design and technological procedure for the synthesis of possible β-FeSi2/α-FeSi2/Si heterostructure have been proposed based on the results obtained.

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Держатели документа:
RAS, Kirensky Inst Phys, Fed Res Ctr, KSC,SB, Krasnoyarsk 660036, Russia.
RAS, Nikolaev Inst Inorgan Chem, SB, Novosibirsk 630090, Russia.

Доп.точки доступа:
Bondarev, I. A.; Бондарев, Илья Александрович; Romanenko, A. I.; Тарасов, Иван Анатольевич; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science [18-42-243013]; Ministry of Education and Science of the Russian FederationMinistry of Education and Science, Russian Federation; Siberian Branch of the Russian Academy of SciencesRussian Academy of Sciences [II.8.70]
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