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Electronic structure and magnetic properties of iron silicides / S. G. Ovchinnikov, V. S. Zhandun, N. G. Zamkova [et al.] // The Fifth Asian School-Conference on Physics and Technology of Nanostructured Materials : Proceedings. - VLadivostok : Dalnauka Publishing, 2020. - Ст. PS.03.04i. - P. 26 . - ISBN 978-5-8044-1698-1

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Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Maximova, O. A.; Максимова, Ольга Александровна; Lyashchenko, S. A.; Лященко, Сергей Александрович; Vysotin, M. A.; Высотин, Максим Александрович; Sandalov, I. S.; Сандалов, Игорь Семёнович; 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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    Proximity of Ferromagnetic Nickel to Paramagnetic Instability / N. G. Zamkova [et al.] // JETP Letters. - 2019. - Vol. 109, Is. 4. - P. 276-279, DOI 10.1134/S0021364019040131. - Cited References: 21. - This work was supported by the Russian Foundation for Basic Research (project no. 16-02-00273). . - ISSN 0021-3640. - ISSN 1090-6487
Рубрики:
TOTAL-ENERGY CALCULATIONS
   WAVE
Аннотация: The phase diagram of Ni in the space of the parameters has been studied within the Kanamori model with the parameters determined from comparison with ab initio calculations for ferromagnetic Ni. The proximity of Ni to the boundary of the transition to a paramagnetic state has been found.

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Публикация на русском языке Близость ферромагнитного никеля к парамагнитной неустойчивости [Текст] / Н. Г. Замкова [и др.] // Письма в ЖЭТФ. - 2019. - Т. 109 Вып. 4. - С. 265-268

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

Доп.точки доступа:
Zamkova, N. G.; Замкова, Наталья Геннадьевна; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Sandalov, I. S.; Сандалов, Игорь Семёнович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Russian Foundation for Basic Research [16-02-00273]
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Близость ферромагнитного никеля к парамагнитной неустойчивости / Н. Г. Замкова [и др.] // Письма в ЖЭТФ. - 2019. - Т. 109, Вып. 4. - С. 265-268, DOI 10.1134/S0370274X19040131. - Библиогр.: 21. - Работа выполнена при финансовой поддержке гранта Российского Фонда Фундаментальных Исследований # 16-02-00273. . - ISSN 0370-274X
Аннотация: В рамках многозонной модели Канамори, параметры которой найдены из сопоставления с результатами первопринципных расчетов для ферромагнитного Ni, исследована фазовая диаграмма Ni в пространстве параметров и обнаружена близость Ni к границе перехода в парамагнитное состояние.

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Переводная версия Proximity of Ferromagnetic Nickel to Paramagnetic Instability [Текст] / N. G. Zamkova [et al.] // JETP Letters. - 2019. - Vol. 109 Is. 4.- P.276-279

Держатели документа:
Институт физики им. Л. В. Киренского, Федеральное государственное бюджетное научное учреждение "Федеральный исследовательский центр "Красноярский научный центр" Сибирского отделения РАН, 660036 Красноярск, Россия

Доп.точки доступа:
Замкова, Наталья Геннадьевна; Zamkova, N. G.; Гавричков, Владимир Александрович; Gavrichkov, V. A.; Сандалов, Игорь Семёнович; Sandalov, I. S.; Овчинников, Сергей Геннадьевич; Ovchinnikov, S. G.
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Inducing magnetism in non-magnetic α-FeSi2 by distortions and/or intercalations / V. Zhandun [et al.] // Phys. Chem. Chem. Phys. - 2019. - Vol. 21, Is. 25. - P. 13835-13846, DOI 10.1039/c9cp02361e. - Cited References: 27. - The reported study was funded by the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research projects No 17-42-240212: "Quantum-mechanical simulation of the physical properties of correlated electron materials to improve their functional characteristics" and 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 1463-9076. - ISSN 1463-9084

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
TOTAL-ENERGY CALCULATIONS
WAVE
FeSi2
Аннотация: By means of hybrid ab initio + model approach we show that the lattice distortions in non-magnetic α-FeSi2 can induce a magnetic state. However, we find that the distortions required for the appearance of magnetism in non-magnetic α-FeSi2 are too large to be achieved by experimental fabrication of thin films. For this reason we suggest a novel way to introduce magnetism in α-FeSi2 using “chemical pressure” that is, intercalating the α-FeSi2 films by light elements. Theoretical study of the distortions resulting from intercalation reveals that the most efficient intercalants for formation of magnetism and a high spin polarization are lithium, phosphorus and oxygen. Investigation of the dependency of the magnetic moments and spin polarisation on the intercalation atoms concentration shows that the spin polarization remains high even at small concentrations of intercalated atoms, which is extremely important for modern silicate technology.

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Держатели документа:
Russian Acad Sci, Krasnoyarsk Sci Ctr, Fed Res Ctr, Kirensky Inst Phys,Siberian Branch, Krasnoyarsk 660036, Russia.
Kungliga Tekn Hogskolan, SE-10044 Stockholm, Sweden.

Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Korzhavyi, Pavel; Sandalov, I. S.; Сандалов, Игорь Семёнович; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science [17-42-240212, 18-42-243019]
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Lattice distortions and/or intercalation as ways to induce magnetism in a-FeSi2: a theoretical study / V. S. Zhandun [et al.] // ArXiv. - 2018. - Ст. 1805.06189. - Cited References: 20. - This work was supported by the Russian Fund for Basic Research, Government of Krasnoyarsk Territory and Krasnoyarsk Region Science and Technology Support Fund to the research Projects No 17-42-240212 and No 18-42-243019.
Аннотация: The possibilities to induce magnetism in the non-magnetic bulk α-FeSi2 by means of lattice distortions or intercalation with metal or non-metal ions of light elements is investigated theoretically by combined ab initio and model methods. We find that the distortions indeed can induce the formation of magnetic moment on iron atoms in certain local environments; however, the required strength of the distortions often is too large to be achieved in experiments. For this reason we suggest using "chemical pressure" that is, intercalating the α-FeSi2 films by light elements. We find that some of such variants have promising characteristic.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center "Krasnoyarsk Science Centre, Siberian Branch of the Russian Academy of Sciences”, 660036 Krasnoyarsk, Russia
Kungliga Tekniska Hogskolan, SE-100 44 Stockholm, Sweden

Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Korzhavyi, P.; Sandalov, I. S.; Сандалов, Игорь Семёнович
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Self-consistent mapping of the ab initio calculations to the multi-orbital p-d-model: Magnetism in α-FeSi2 films as effect of local environment / V. Zhandun [et al.] // JETP Letters. - 2017. - Vol. 106, Is. 9. - P. 582-586, DOI 10.1134/S0021364017210044. - Cited References: 22. - This work was supported by the Russian Foundation for Basic Research projects # 14-02-00186, 17-02-00161 and by the Russian Foundation for Basic Research and Government of Krasnoyarsk Territory, projects # 16-42-243035, 16-42-242036, 17-42-240212. The authors thank A.S. Shinkorenko for the technical support. . - ISSN 0021-3640
Аннотация: To accurately translate the results obtained within density functional theory (DFT) to the language of many-body theory we suggest and test the following approach: the parameters of the formulated model are to be found from the requirement that the model self-consistent electron density and density of electron states are as close as possible to the ones found from the DFT-based calculations. The investigation of the phase diagram of the model allows us to find the critical regions in magnetic properties. Then the behaviour of the real system in these regions is checked by the ab initio calculations. As an example we studied the physics of magnetic moment (MM) formation due to substitutions of Si by Fe-atoms or vice versa in the otherwise non-magnetic alloy α-FeSi2. We find that the MM formation is essentially controlled by the interaction of Fe atoms with its next nearest atoms (NNN) and by their particular arrangement. The latter may result in different magnetic states at the same concentrations of constituents. Moreover, one of arrangements produces the counter-intuitive result: a ferromagnetism arises due to an increase of Si concentration in Fe1−xSi2+x ordered alloy. The existing phenomenological models associate the destruction of magnetic moment only with the number of Fe–Si nearest neighbors. The presented results show that the crucial role in MM formation is played by the particular local NNN environment of the metal atom in the transition metal-metalloid alloy.

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Публикация на "русском" языке Self-consistent mapping of the ab initio calculations to the multi-orbital p-d-model: magnetism in a-fesi2 films as effect of local environment [Текст] / V. S. Zhandun [и др.] // Письма в Журн. эксперим. и теор. физ. - 2017. - Т. 106 Вып. 9. - С. 567-568

Держатели документа:
Kirensky Institute of Physics, Federal Research Center “Krasnoyarsk Science Centre, Siberian Branch of the Russian Academy of Sciences”, Krasnoyarsk, Russian Federation
Reshetnev Siberian State Aerospace University, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Sandalov, I. S.; Сандалов, Игорь Семёнович
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Жандун, Вячеслав Сергеевич.
Влияние локального окружения на магнитные фазовые диаграммы в силицидах железа / В. С. Жандун, Н. Г. Замкова, И. С. Сандалов // Фаз. переходы, критич. и нелинейные явл. в конденс. средах : сборник трудов межд. конф. - 2017. - С. 47

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Материалы конференции
Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Замкова, Наталья Геннадьевна; Zamkova, N. G.; Сандалов, Игорь Семёнович; Sandalov, I. S.; Zhandun, V. S.; Институт физики им. Х. И. Амирханова Дагестанского научного центра РАН; Челябинский государственный университет; "Фазовые переходы, критические и нелинейные явления в конденсированных средах", международная конференция(2017 ; сент. ; 6-9 ; Махачкала)
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    Effect of local environment on moment formation in iron silicides / N. G. Zamkova [et al.] // J. Alloys Compd. - 2017. - Vol. 695. - P. 1213-1222, DOI 10.1016/j.jallcom.2016.10.248. - Cited References: 40. - This work was supported by the Grants of Russian Foundation for Basic Research № 14-02-00186, № 17-02-00161 and by the Grants of Russian Foundation for Basic Research and Government of Krasnoyarsk Territory № 16-42-243035, 16-42-242036. The authors would like to thank AS Shinkorenko for the technical support. . - ISSN 0925-8388
   Перевод заглавия: Влияние локального окружения на формирование магнитного момента в силицидах железа
Кл.слова (ненормированные):
Ab initio calculations -- Iron silicides -- Magnetic properties -- Multiorbital model -- Spin-crossover
Аннотация: he effect of local environment on the formation of magnetic moments on Fe atoms in iron silicides is studied by combination of ab initio and model calculations. The suggested model includes all Fe d- and Si p-orbitals, intra-atomic Coulomb interactions, inter-atomic Fe-Fe exchange and hopping of electrons to nearest and next nearest neighboring atoms. The parameters of the model are found from the requirement that self-consistent moments on atoms and density of states found from ab initio and model calculations within the Hartree-Fock approximation are close to each other as much as possible. Contrary to the commonly accepted statement that in the ordered Fe3Si and FexSi1−x alloys an increase of the Si concentration within nearest environment of Fe atoms results in a decrease of Fe magnetic moment we find that a crucial role in the formation of magnetic moments is played by the second coordination sphere of Fe atoms. Particularly, the Fe atoms have higher magnetic moments in amorphous films compared to the epitaxial ones due to decreasing the number of iron-atoms in the next nearest environment. Both our model and ab initio calculations confirm existence of known spin crossover with pressure and predict second crossover at higher pressure.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50, Krasnoyarsk, Russian Federation
National Research Nuclear University MEPhI, Kashurskoe sh. 31, Moscow, Russian Federation

Доп.точки доступа:
Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Sandalov, I. S.; Сандалов, Игорь Семёнович
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Self-consistent mapping: Effect of local environment on formation of magnetic moment in α-FeSi2 / V. S. Zhandun [et al.] // Phys. Rev. B. - 2017. - Vol. 95, Is. 5. - Ст. 054429, DOI 10.1103/PhysRevB.95.054429. - Cited References: 47. - This work was supported by the Russian Fund for Basic Research, Government of Krasnoyarsk Territory and Krasnoyarsk Region Science and Technology Support Fund to the research Project No. 16-42-242036, No. 16-42-243035, and No. 17-42-240212, and by President of Russia programm for support of the leading scientific schools, Grant NSh-7559.2016.2. The authors would like to thank A. S. Shinkorenko for the technical support. . - ISSN 1098-0121
Аннотация: The Hohenberg-Kohn theorem establishes a basis for mapping the exact energy functional to a model one provided that their charge densities coincide. We suggest to use a mapping in a similar spirit, but here the parameters of the formulated multiorbital model should minimize the difference between the self-consistent charge and spin densities. The analysis of the model allows for detailed understanding of the role played by different parameters of the model in the physics of interest. After finding the areas of interest in the phase diagram of the model, we return to the ab initio calculations and check if the effects discovered are confirmed or not. Because of the last controlling step, we call this approach hybrid self-consistent mapping approach (HSCMA). As an example of the approach we present a study of the effect of silicon atoms substitution by the iron atoms and vice versa on the magnetic properties in the iron silicide α−FeSi2. We find that while the stoichiometric α−FeSi2 is nonmagnetic, the substitutions generate different magnetic structures depending on the type of local environment of the substitutional Fe atoms. Besides, contrary to the commonly accepted statement that the destruction of the magnetic moment is controlled only by the number of Fe-Si nearest neighbors, we find that actually it is controlled by the Fe-Fe next-nearest-neighbor hopping parameter. This finding led us to the counterintuitive conclusion: an increase of Si concentration in Fe1−xSi2+x ordered alloys may lead to ferromagnetism. The calculation within GGA-to-DFT confirms this conclusion.

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Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Sandalov, I. S.; Сандалов, Игорь Семёнович
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10.

    Self-consistent mapping of the ab initio calculations to the multi-orbital p-d-model: magnetism in a-fesi2 films as effect of local environment / V. S. Zhandun [и др.] // Письма в Журн. эксперим. и теор. физ. - 2017. - Т. 106, Вып. 9. - С. 567-568, DOI 10.7868/S0370274X17210068. - Библиогр.: 1. - Full text of the paper is published in JETP Letters journal. DOI: 10.1134/S0021364017210044 . - ISSN 0370-274X
   Перевод заглавия: Самосогласованное отображение первопринципных расчетов на многорбитальную p-d модель: Магнетизм в пленках α-FeSi2 как эффект локального окружения
Аннотация: To accurately translate the results obtained within density functional theory (DFT) to the language of many-body theory we suggest and test the following approach: the parameters of the formulated model are to be found from the requirement that the model self-consistent electron density and density of electron states are as close as possible to the ones found from the DFT-based calculations. The investigation of the phase diagram of the model allows us to find the critical regions in magnetic properties. Then the behaviour of the real system in these regions is checked by the ab initio calculations. As an example we studied the physics of magnetic moment (MM) formation due to substitutions of Si by Fe-atoms or vice versa in the otherwise non-magnetic alloy α-FeSi2. We find that the MM formation is essentially controlled by the interaction of Fe atoms with its next nearest atoms (NNN) and by their particular arrangement. The latter may result in different magnetic states at the same concentrations of constituents. Moreover, one of arrangements produces the counter-intuitive result: a ferromagnetism arises due to an increase of Si concentration in Fe1-xSi2+x ordered alloy. The existing phenomenological models associate the destruction of magnetic moment only with the number of Fe-Si nearest neighbors. The presented results show that the crucial role in MM formation is played by the particular local NNN environment of the metal atom in the transition metal-metalloid alloy.

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"Переводная" (полная) версия Self-consistent mapping of the ab initio calculations to the multi-orbital p-d-model: Magnetism in α-FeSi2 films as effect of local environment [Текст] / V. Zhandun [et al.] // JETP Letters. - 2017. - Vol. 106 Is. 9.- P.582-586

Держатели документа:
Kirensky Institute of Physics, Federal Research Center "Krasnoyarsk Science Centre, ?Siberian Branch of the Russian Academy of Sciences", 660036 Krasnoyarsk, Russia
Reshetnev Siberian State Aerospace University

Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Sandalov, I. S.; Сандалов, Игорь Семёнович
}
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11.

Наноструктуры «ферромагнитный металл / полупроводник» на основе силицидов железа / С. Г. Овчинников [и др.] // Нанофизика и наноэлектроника : Материалы XX междунар. симп. "Нанофизика и наноэлектроника". - 2016. - Т. 1. - С. 236-237. - Библиогр.: 4. - Работа выполнена при поддержке гранта РНФ 16-13-00060 . - ISBN 978-5-91326-378-0
Аннотация: Ферромагнитные монокристаллические эпитаксиальные пленки Fe3Si и поликристаллические пленки Fe5Si3 получены на подложках Si методом молекулярно-лучевой эпитаксии с in situ контролем структуры, оптических и магнитных свойств. В докладе обсуждаются результаты структурных, магнитных, оптических и магнитооптических измерений. экспериментальные данные сравниваются с результатами микроскопического расчета спин-поляризованной электронной структуры.

Материалы симпозиума
Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Овчинников, Сергей Геннадьевич; Ovchinnikov, S. G.; Варнаков, Сергей Николаевич; Varnakov, S. N.; Лященко, Сергей Александрович; Lyashchenko, S. A.; Тарасов, Иван Анатольевич; Tarasov, I. A.; Яковлев, Иван Александрович; Yakovlev, I. A.; Жарков, Сергей Михайлович; Zharkov, S. M.; Великанов, Дмитрий Анатольевич; Velikanov, D. A.; Жандун, Вячеслав Сергеевич; Zhandun, V. S.; Замкова, Наталья Геннадьевна; Zamkova, N. G.; Сандалов, Игорь Семёнович; Sandalov, I. S.; "Нанофизика и наноэлектроника", международный симпозиум(20 ; 2016 ; март. ; 14-18 ; Нижний Новгород)
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12.

Наноструктуры ферромагнитный металл/полупроводник на основе силицидов железа / С. Г. Овчинников [и др.] // Нанофизика и наноэлектроника. - Нижний Новгород, 2016. - Т. 1. - С. 236-237 . - ISBN 9785-91326-378-0

ГРНТИ

29.19.36

Аннотация: Ферромагнитные монокристаллические эпитаксиальные пленки Fe[3]Si и поликристаллич. пленки Fe[5]Si[3] получены на подложках Si методом молекулярно-лучевой эпитаксии с in situ контролем структуры, оптических и магн. свойств. Обсуждаются результаты структурных, магнитных, оптических и магнитооптич. измерений. Эксперим. данные сравниваются с результатами микроскопич. расчета спин-поляризованной электронной структуры

Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Овчинников, Сергей Геннадьевич; Ovchinnikov, S. G.; Варнаков, Сергей Николаевич; Varnakov, S. N.; Лященко, Сергей Александрович; Lyashchenko, S. A.; Тарасов, Иван Анатольевич; Tarasov, I. A.; Яковлев, Иван Александрович; Yakovlev, I. A.; Жарков, Сергей Михайлович; Zharkov, S. M.; Великанов, Дмитрий Анатольевич; Velikanov, D. A.; Жандун, Вячеслав Сергеевич; Zhandun, V. S.; Замкова, Наталья Геннадьевна; Zamkova, N. G.; Сандалов, Игорь Семёнович; Sandalov, I. S.
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13.

Zamkova, N. G.
The changing of magnetic and electronic structure of iron silicides Fe3Si and α-FeSi2with different substitution / N. G. Zamkova, V. S. Zhandun, I. S. Sandalov // VI Euro-Asian Symposium "Trends in MAGnetism" (EASTMAG-2016) : abstracts / ed.: O. A. Maksimova, R. D. Ivantsov. - Krasnoyarsk : KIP RAS SB, 2016. - Ст. P3.11. - P. 193. - References: 1 . - ISBN 978-5-904603-06-9
Кл.слова (ненормированные):
Iron silicides -- magnetic and electronic structure -- ab initio calculation

Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Sandalov, I. S.; Сандалов, Игорь Семёнович; Замкова, Наталья Геннадьевна; Euro-Asian Symposium "Trends in MAGnetism"(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); "Trends in MAGnetism", Euro-Asian Symposium(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); Институт физики им. Л.В. Киренского Сибирского отделения РАН

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14.

Sandalov, I. S.
Theories of ultrafast demagnetization: where we are? / I. S. Sandalov // VI Euro-Asian Symposium "Trends in MAGnetism" (EASTMAG-2016) : abstracts / ed.: O. A. Maksimova, R. D. Ivantsov. - Krasnoyarsk : KIP RAS SB, 2016. - Ст. I7.5. - P. 335 . - ISBN 978-5-904603-06-9
Кл.слова (ненормированные):
ultrafast -- demagnetization -- non-equilibrium -- exchange interaction

Доп.точки доступа:
Сандалов, Игорь Семёнович; Euro-Asian Symposium "Trends in MAGnetism"(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk)"Trends in MAGnetism", Euro-Asian Symposium(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); Институт физики им. Л.В. Киренского Сибирского отделения РАН

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15.

Sandalov, I. S.
Genetic vectors as a tool in association studies: Definitions and application for study of rheumatoid arthritis / I. Sandalov, L. Padyukov // Int. J. Genomics. - 2015. - Ст. 256818, DOI 10.1155/2015/256818. - Cited References:10. - This study was supported by the Swedish Research Council, Vinnova (COMBINE Grant), and Innovative Medicines Initiative Joint Undertaking, 115142-2 BTCURE. The authors would like to thank Janet Ahlberg for help with English editing of the paper. . - ISSN 2314. - ISSN 2314-4378. -

РУБ Biochemistry & Molecular Biology + Biotechnology & Applied Microbiology
Рубрики:
FAMILIES
Аннотация: To identify putative relations between different genetic factors in the human genome in the development of common complex disease, we mapped the genetic data to an ensemble of spin chains and analysed the data as a quantum system. Each SNP is considered as a spin with three states corresponding to possible genotypes. The combined genotype represents a multispin state, described by the product of individual-spin states. Each person is characterized by a single genetic vector (GV) and individuals with identical GVs comprise the GV group. This consolidation of genotypes into GVs provides integration of multiple genetic variants for a single statistical test and excludes ambiguity of biological interpretation known for allele and haplotype associations. We analyzed two independent cohorts, with 2633 rheumatoid arthritis cases and 2108 healthy controls, and data for 6 SNPs from the HTR2A locus plus shared epitope allele. We found that GVs based on selected markers are highly informative and overlap for 98.3% of the healthy population between two cohorts. Interestingly, some of the GV groups contain either only controls or only cases, thus demonstrating extreme susceptibility or protection features. By using this new approach we confirmed previously detected univariate associations and demonstrated the most efficient selection of SNPs for combined analyses for functional studies.

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Держатели документа:
Karolinska Inst, Dept Med Solna, Rheumatol Unit, S-17176 Stockholm, Sweden.
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Padyukov, Leonid; Сандалов, Игорь Семёнович; Swedish Research Council, Vinnova (COMBINE Grant); Innovative Medicines Initiative Joint Undertaking [115142-2 BTCURE]
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16.

    Quasiparticle band structure, spectral weights and degree of d-electron localization in iron silicides / I. S. Sandalov [et al.] // Acta Crystallogr. A. - 2015. - Vol. 71, Supplement. - Ст. s362, DOI 10.1107/S2053273315094590 . - ISSN 0108-7673
   Перевод заглавия: Квазичастичная зонная структура, спектральные веса и степень локализации d-электронов в силицидах железа
Кл.слова (ненормированные):
strongly correlated electrons -- delocalization

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Доп.точки доступа:
Sandalov, I. S.; Сандалов, Игорь Семёнович; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; European Crystallographic Meeting(29 ; 2015 ; Aug. ; 23-28 ; Rovinj, Croatia)
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17.

    Effect of electron correlations on the Fe3Si and α- FeSi2 band structure and optical properties / I. Sandalov [et al.] // Phys. Rev. B. - 2015. - Vol. 92, Is. 20. - Ст. 205129, DOI 10.1103/PhysRevB.92.205129. - Cited References:69. - The theoretical part of this work was supported by Russian Fund of Basic Research, Grant No. 14002-00186 and the President of Russia Grants No. 2886.2014.2 and No. 924.2014.2 for support of Leading Scientific School. The calculations were performed with the computer resources of NRC "Kurchatov Institute" (ui2.computing.kiae.ru). The experimental work was supported by Russian Fund of Basic Research, Grant No. 13-02-01265. I.S. thanks A. Ruban for useful discussion. . - ISSN 1098-0121. - ISSN 1550-235X
   Перевод заглавия: Влияние электронных корреляций на зонную структуру и оптические свойства Fe3Si и alpha-FeSi2

РУБ Physics, Condensed Matter
Рубрики:
DENSITY-FUNCTIONAL THEORY
   TOTAL-ENERGY CALCULATIONS
   AUGMENTED-WAVE METHOD
   BASIS-SET
   METALS
   ABSORPTION
   EMISSION
   SURFACES
   ALLOYS
   LAYERS
Аннотация: We use the Vienna ab initio simulation package (vasp) for evaluation of the quasiparticle spectra and their spectral weights within Hedin's GW approximation (GWA) for Fe3Si and α-FeSi2 within the non-self-consistent one-shot approximation G0W0 and self-consistent scGWA with the vertex corrections in the particle-hole channel, taken in the form of two-point kernel. As input for G0W0, the band structure and wave functions evaluated within the generalized gradient corrected local-density approximation to density functional theory (GGA) have been used. The spectral weights of quasiparticles in these compounds deviate from unity everywhere and show nonmonotonic behavior in those parts of bands where the delocalized states contribute to their formation. The G0W0 and scGWA spectral weights are the same within 2%–5%. The scGWA shows a general tendency to return G0W0 bands to their GGA positions for the delocalized states, while in the flat bands it flattens even more. Variable angle spectroscopic ellipsometry measurements at T=296 K on grown single-crystalline ∼50-nm-thick films of Fe3Si on n-Si(111) wafer have been performed in the interval of energies ω∼(1.3–5) eV. The comparison of G0W0 and scGW theory with experimental real and imaginary parts of permittivity, refractive index, extinction and absorption coefficients, reflectivity, and electron energy loss function shows that both G0W0 and scGW qualitatively describe experiment correctly, the position of the low-energy peaks is described better by the scGW theory, however, its detailed structure is not observed in the experimental curves. We suggest that the angle-resolved photoemission spectroscopy experiments, which can reveal the fine details of the quasiparticle band structure and spectral weights, could help to understand (i) if the scGWA with this type of vertex correction is sufficiently good for description of these iron silicides and, possibly, (ii) why some features of calculated permittivity are not seen in optical experiments.

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Держатели документа:
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Inst Engn Phys & Radioelect, Krasnoyarsk 660041, Russia.
Siberian Aerosp Univ, Inst Space Investigat & High Technol, Krasnoyarsk 660037, Russia.
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Sandalov, I. S.; Сандалов, Игорь Семёнович; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Tarasov, I. A.; Тарасов, Иван Анатольевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Solovyov, L. A.; Соловьев, Леонид Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Russian Fund of Basic Research [14002-00186, 13-02-01265]; President of Russia Grants [2886.2014.2, 924.2014.2]
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18.

Quasiparticle band structure, spectral weights and degree of d-electron localization in iron silicides / I. S. Sandalov [et al.] // The Eighth Int. Sem. on Ferroelastic Phys. : book of abstracts. - 2015. - P. 362

Доп.точки доступа:
Sandalov, I. S.; Сандалов, Игорь Семёнович; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; International seminar on ferroelastic physics(8 ; 2015 ; sept. ; 14-16 ; Voronezh); Международный семинар по физике сегнетоэластиков(8(13) ; 2015 ; сент. ; 13-16 ; Воронеж); Российская академия наук; Воронежский государственный технический университет
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19.

Fransson, J.
Effects of nonorthogonality in the time-dependent current through tunnel junctions / J. . Fransson, O. . Eriksson, I. . Sandalov // Phys. Rev. B. - 2001. - Vol. 64, Is. 15. - Ст. 153403, DOI 10.1103/PhysRevB.64.153403. - Cited References: 20 . - ISSN 0163-1829

РУБ Physics, Condensed Matter
Рубрики:
LOCAL OXIDATION
TRANSPORT
DEVICES
Аннотация: A theoretical technique which allows one to include contributions from nonorthogonality of the electron states in the leads connected to a tunneling junction is derived. The theory is applied to a single-barrier, tunneling structure and a simple expression for the time-dependent tunneling current is derived showing explicit dependence of the overlap. The overlap proves to be necessary for a better quantitative description of the tunneling current, and our theory reproduces experimental results substantially better compared to standard approaches.

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Держатели документа:
Univ Uppsala, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden
Linkoping Univ, Dept Phys, S-58183 Linkoping, Sweden
RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Eriksson, O.; Sandalov, I. S.; Сандалов, Игорь Семёнович
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20.

On the non-orthogonality problem in the description of quantum devices / J. . Fransson [et al.] // Physica B. - 1999. - Vol. 272, Is. 1-4. - P. 28-30, DOI 10.1016/S0921-4526(99)00343-9. - Cited References: 8 . - ISSN 0921-4526

РУБ Physics, Condensed Matter
Рубрики:

Кл.слова (ненормированные):
non-orthogonality -- current -- tunneling -- Correlation methods -- Electric contacts -- Electric currents -- Electron energy levels -- Electron tunneling -- Equations of motion -- Green's function -- Mathematical operators -- Matrix algebra -- Hubbard operators -- Potential barriers -- Tunneling currents -- Semiconductor quantum dots
Аннотация: An approach which allows to include the corrections from non-orthogonality of electron states in contacts and quantum dots is developed. Comparison of the energy levels and charge distributions of electrons in 1D quantum dot (QD) in equilibrium, obtained within orthogonal (OR) and non-orthogonal representations (NOR), with the exact ones shows that the NOR provides a considerable improvement, for levels below the top of barrier. The approach is extended to non-equilibrium states. A derivation of the tunneling current through a single potential barrier is performed using equations of motion for correlation functions. A formula for transient current derived by means of the diagram technique for Hubbard operators is given for the problem of QD with strongly correlated electrons interacting with electrons in contacts. The non-orthogonality renormalizes the tunneling matrix elements and spectral weights of Green functions. (C) 1999 Elsevier Science B.V. All rights reserved.

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Держатели документа:
Univ Uppsala, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden
RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Condensed Matter Theory Group, Uppsala University, Box 530, 751 21, Uppsala, Sweden
Kirensky Institute of Physics, RAS, 660036, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Fransson, J.; Eriksson, O.; Johansson, B.; Sandalov, I. S.; Сандалов, Игорь Семёнович; International Conference on Nonequilibrium Carrier Dynamics in Semiconductors(11 ; 1999 ; July ; 19-23 ; Kyoto, Japan)
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