Theoretical Physics Laboratory

4) Electronic structure and magnetic correlations in the trilayer nickelate superconductor La4Ni3O10 under pressure
I.V. Leonov
Physical Review B, V.109, №. 23, p.235123(7 pages) 2024

5) Interplay Between Electron Correlations, Magnetic State, and Structural Confinement in LaNiO3 Ultrathin Films
N.O. Vambold, G.A. Sazhaev, I.V. Leonov
JETP Letters, V.118, №. 12, p.1(7 pages) 2023

6) Взаимосвязь между электронными корреляциями, магнитным состоянием и структурным ограничением в сверхтонких пленках LaNiO3
Н.О. Вамбольд, Г.А. Сажаев, И.В. Леонов
Письма в ЖЭТФ, V.118, №. 12, p.882(7 pages) 2023

7) Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La3Ni2O7 under pressure
D. A. Shilenko, I. V. Leonov
Physical Review B, V.108, №. 12, p.125105(9 pages) 2023

8) Phase transitions and spin state of iron in FeO under the conditions of Earth's deep interior
E. Greenberg, R. Nazarov, A. Landa, J. Ying, R. Q. Hood, B. Hen, R. Jeanloz, V. B. Prakapenka, V. V. Struzhkin, G. Kh. Rozenberg, I. V. Leonov
Physical Review B, V.107, №. 24, p.241103(8 pages) 2023

9) Charge-orbital Ordering, Magnetic State, and Exchange Couplings in Quasi-One-Dimensional Vanadate V6O13
I. V. Leonov
JETP Letters, V.116, №. 12, p.884(7 pages) 2022

10) Charge-orbital ordering, magnetic state, and exchange couplings in quasi-one-dimensional V6O13
I. V. Leonov
Письма в ЖЭТФ, V.116, №. 12, p.853(2 pages) 2022

11) Spin density wave, charge density wave, and bond disproportionation wave instabilities in hole-doped infinite-layer RNiO2
K. G. Slobodchikov, I. V. Leonov
Physical Review B, V.106, №. 16, p.165110(6 pages) 2022

12) Verwey-Type Charge Ordering and Site-Selective Mott Transition in Fe4O5 under Pressure
S. Layek, E. Greenberg, S. Chariton, M. Bykov, E. Bykova, D. M. Trots, A. V. Kurnosov, I. Chuvashova, S. V. Ovsyannikov, I. Leonov, G. Kh. Rozenberg
Journal of the American Chemical Society, V.144, №. 23, p.10259(11 pages) 2022

13) Pressure‐induced high‐spin/low‐spin disproportionated state in the Mott insulator FeBO3
W. Xu, W. Dong, S. Layek, M. Shulman, K. Glazyrin, E. Bykova, M. Bykov, M. Hanfland, M.P. Pasternak, I. Leonov, E. Greenberg, G.Kh. Rozenberg
Scientific Reports, V.12, №. , p.9647(10 pages) 2022

14) Correlation strength, orbital-selective incoherence, and local moments formation in the magnetic MAX-phase Mn2GaC
H. J. M. Jönsson, M. Ekholm, I. Leonov, M. Dahlqvist, J. Rosen, I. A. Abrikosov
Physical Review B, V.105, №. 3, p.35125(9 pages) 2022

15) Metal-insulator transition and local-moment collapse in negative charge transfer CaFeO3 under pressure
I. Leonov
Physical Review B, V.105, №. 3, p.35157(9 pages) 2022

16) Orbital-selective coherence-incoherence crossover and metal-insulator transition in Cu-doped NaFeAs
S. L. Skornyakov, V. I. Anisimov, I. Leonov
Physical Review B, V.103, №. 15, p.155115(8 pages) 2021

17) Exchange interactions and sensitivity of the Ni two-hole spin state to Hund’s coupling in doped NdNiO2
Xiangang Wan, Vsevolod Ivanov, Giacomo Resta, Ivan Leonov, Sergey Y. Savrasov
Physical Review B, V.103, №. 7, p.75123(9 pages) 2021

18) Revealing the Complex Nature of Bonding in the Binary High-Pressure Compound FeO2
E. Koemets, I. Leonov, M. Bykov, E. Bykova, S. Chariton, G. Aprilis, T. Fedotenko, S. Cl´ement, J. Rouquette, J. Haines, V. Cerantola, K. Glazyrin, C. McCammon, V. B. Prakapenka, M. Hanfland, H.-P. Liermann, V. Svitlyk, R. Torchio, A. D. Rosa, T. Irifune, A. V. Ponomareva, I. A. Abrikosov, N. Dubrovinskaia, L. Dubrovinsky
Physical Review Letters, V.126, №. 10, p.106001(7 pages) 2021

19) Electronic correlations at paramagnetic (001) and (110) NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of (110) NiO
I. Leonov, S. Biermann
Physical Review B, V.103, №. 16, p.165108(10 pages) 2021

20) Effect of lattice strain on the electronic structure and magnetic correlations in infinite-layer (Nd,Sr)NiO2
I. Leonov
Journal of Alloys and Compounds, V.883, №. 25, p.160888(9 pages) 2021

21) Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
I. Leonov, A. O. Shorikov, V. I. Anisimov, I. A. Abrikosov
Physical Review B, V.101, №. 24, p.245144(10 pages) 2020

22) Lattice dynamics of palladium in the presence of electronic correlations
Appelt W.H., Östlin A., Di Marco I., Leonov I., Sekania M., Vollhardt D., Chioncel L.
Physical Review B, V.101, №. 7, p.75120(8 pages) 2020

23) Lifshitz transition and frustration of magnetic moments in infinite-layer NdNiO2 upon hole doping
I. Leonov, S. L. Skornyakov, S. Y. Savrasov
Physical Review B, V.101, №. 24, p.241108(5 pages) 2020

24) Unusual Mott transition associated with charge-order melting in BiNiO3 under pressure
I. Leonov, A. S. Belozerov, S. L. Skornyakov
Physical Review B, V.100, №. 16, p.161112(6 pages) 2019

25) Dynamical mean-field theory for correlated electron materials
Vollhardt D., Anisimov V.I., Skornyakov S.L., Leonov I.
Materials Today: Proceedings, V.14, №. , p.176(5 pages) 2019

26) Correlation strength, Lifshitz transition, and the emergence of a two-dimensional to three-dimensional crossover in FeSe under pressure
S. L. Skornyakov, V. I. Anisimov, D. Vollhardt, I. Leonov
Physical Review B, V.97, №. 11, p.115165(9 pages) 2018

27) Pressure-Induced Site-Selective Mott Insulator-Metal Transition in Fe2O3
Eran Greenberg, Ivan Leonov, Samar Layek, Zuzana Konopkova, Moshe P. Pasternak, Leonid Dubrovinsky, Raymond Jeanloz, Igor A. Abrikosov, Gregory Kh. Rozenberg
Physical Review X, V.8, №. 3, p.31059(13 pages) 2018

28) Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion
S. L. Skornyakov, V. I. Anisimov, D. Vollhardt, I. Leonov
Physical Review B, V.96, №. 3, p.35137(10 pages) 2017

29) Effect of magnetic order on the phase stability of the parent chalcogenide compound FeSe
S. L. Skornyakov, I. Leonov, V. I. Anisimov
Письма в ЖЭТФ, V.103, №. 4, p.291(8 pages) 2016

30) Effect of a magnetic order on the phase stability of the parent chalcogenide compound FeSe
S.L. Skornyakov, I. Leonov, V.I. Anisimov
JETP Letters, V.103, №. 4, p.265(4 pages) 2016

31) Metal-insulator transition and lattice instability of paramagnetic V2O3
Leonov I., Anisimov V.I., Vollhardt D.
Physical Review B, V.91, №. 19, p.195115(5 pages) 2015

32) Correlation-Driven Topological Fermi Surface Transition in FeSe
Leonov I., Skornyakov S.L., Anisimov V.I., Vollhardt D.
Physical Review Letters, V.115, №. 10, p.106402(8 pages) 2015

33) First-principles calculation of atomic forces and structural distortions in strongly correlated materials
Leonov I., Anisimov V.I., Vollhardt D.
Physical Review Letters, V.112, №. , p.146401( pages) 2014

34) Electronic correlations determine the phase stability of iron up to the melting temperature
Leonov I., Poteryaev A.I., Gornostyrev Y.N., Lichtenstein A.I., Katsnelson M.I., Anisimov V.I., Vollhardt D.
Scientific Reports, V.4, №. , p.5585(1 pages) 2014

35) Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations
A. S. Belozerov, I. Leonov, V. I. Anisimov
Physical Review B, V.87, №. , p.125138( pages) 2013

36) Rotationally invariant exchange interaction: The case of paramagnetic iron
V. I. Anisimov, A. S. Belozerov, A. I. Poteryaev, I. Leonov
Physical Review B, V.86, №. , p.35152(1 pages) 2012

37) Calculated phonon spectra of paramagnetic iron at the α-γ phase transition
I. Leonov, A. I. Poteryaev, V. I. Anisimov, D. Vollhardt
Physical Review B, V.85, №. , p.20401(4 pages) 2012

38) Electronic Correlations at the α-γ Structural Phase Transition in Paramagnetic Iron
I. Leonov, A. I. Poteryaev, V. I. Anisimov, D. Vollhardt
Physical Review Letters, V.106, №. , p.106405( pages) 2011

39) Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3
I. Leonov, Dm. Korotin, N. Binggeli, V. I. Anisimov, D. Vollhardt
Physical Review B, V.81, №. , p.75109(11 pages) 2010

40) Optical Evidence for Symmetry Changes above the Néel Temperature of KCuF3
J. Deisenhofer, I. Leonov, M. V. Eremin, Ch. Kant, P. Ghigna, F. Mayr, V. V. Iglamov, V. I. Anisimov, D. van der Marel
Physical Review Letters, V.101, №. , p.157406( pages) 2008

41) Structural Relaxation due to Electronic Correlations in the Paramagnetic Insulator KCuF3
I. Leonov, N. Binggeli, Dm. Korotin, V. I. Anisimov, N. Stojic´, D. Vollhardt
Physical Review Letters, V.101, №. , p.96405( pages) 2008

42) Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
Dm. Korotin, A.V. Kozhevnikov, S.L. Skornyakov, I. Leonov, N. Binggeli, V.I. Anisimov, G. Trimarchi
European Physical Journal B, V.65, №. , p.91(8 pages) 2008

43) LDA+DMFT implemented with the pseudopotential plane-wave approach
G Trimarchi, I Leonov, N Binggeli, Dm Korotin, V I Anisimov
Journal of Physics: Condensed Matter, V.20, №. , p.135227( pages) 2008

44) Charge order and spin-singlet pair formation in Ti4O7
I Leonov, A N Yaresko, V N Antonov, U Schwingenschlögl, V Eyert, V I Anisimov
Journal of Physics: Condensed Matter, V.18, №. , p.10955(10 pages) 2007

45) Ab-initio calculation of the parameters and band structure of the multiband p-d model for La2CuO4
Z.V.Pchelkina, D.E.Kondakov, I.V.Leonov, V.I.Anisimov, V.A.Gavrichhkov, S.G.Ovchinnikov
Физика металлов и металловедение, V.101, №. , p.13(4 pages) 2006

46) Electronic structure of charge-ordered Fe3O4 from calculated optical, magneto-optical Kerr effect, and O K-edge x-ray absorption spectra
I. Leonov, A. N. Yaresko, V. N. Antonov, V. I. Anisimov
Physical Review B, V.74, №. , p.165117( pages) 2006

47) Reply to “Comment on ‘Charge order in Fe2OBO3 : An LSDA+U study’”
I. Leonov, A. N. Yaresko, V. N. Antonov, J. P. Attfield, V. I. Anisimov
Physical Review B, V.74, №. , p.176402( pages) 2006

48) Charge order in Fe2OBO3 : An LSDA +U study
I. Leonov, A. N. Yaresko, V. N. Antonov, J. P. Attfield, V. I. Anisimov
Physical Review B, V.72, №. , p.14407( pages) 2005

49) Full Orbital Scheme for Computation of Properties of Materials with Strongly Correlated Electrons
I.A. Nekrasov, V.I. Anisimov, D.E. Kondakov, A.V. Kozhevnikov, Z.V. Pchelkina, G. Keller, I.V. Leonov, D. Vollhardt, A. Sekiyama, S. Suga
Physics of Metals and Metallography, V.99, №. , p.90(3 pages) 2005

50) Full orbital calculation scheme for materials with strongly correlated electrons.
V. I. Anisimov, D. E. Kondakov, A. V. Kozhevnikov, I. A. Nekrasov, Z. V. Pchelkina, J. W. Allen, S. -K. Mo, H. -D. Kim, P. Metcalf, S. Suga, A. Sekiyama, G. Keller, I. Leonov, X. Ren, D. Vollhardt
Physical Review B, V.71, №. , p.125119( pages) 2005

51) Charge and orbital order in Fe3O4
I. Leonov, A. N. Yaresko, V. N. Antonov, M. A. Korotin, V. I. Anisimov
Physical Review Letters, V.93, №. 146404, p.146404(-146402 pages) 2004

4) Electronic structure, orbital-selective renormalizations, and magnetic correlations in nickelate superconductors
I.V.Leonov
Invite report on conference (The 6th intern. conf. «Fundamental Problems of Superconductivity – 2025») 2025

5) Электронная структура, орбитально-селективные перенормировки, и магнитные корреляции в фазах Раддлесдена-Поппера Lan+1NinO3n+1 n=2 и 3 под давлением
И.В.Леонов
Talk report on conference (XXII Конф. «Сильно коррелированные электронные системы и квантовые критические явления») 2025

6) Квантовая теория сильно-коррелированных материалов
И.В.Леонов
Invite report on conference (XXXIV Зимняя школа по химии твердого тела ) 2025

7) ЭЛЕКТРОННЫЕ КОРРЕЛЯЦИИ И НЕЛОКАЛЬНЫЕ ЭФФЕКТЫ В МНОГО-ОРБИТАЛЬНЫХ СИСТЕМАХ
Д.А.Шиленко, И.В.Леонов
Poster report on conference (XL Международная зимняя школа физиков-теоретиков «Коуровка») 2024

8) Переход металл-диэлектрик при легировании в классе 111 сверхпроводников на основе железа
С.Л.Скорняков, И.О.Трифонов, И.В.Леонов, В.И.Анисимов
Talk report on conference (XL Международная зимняя школа физиков-теоретиков «Коуровка») 2024

9) Электронная структура и магнитные корреляции в слоистых редкоземельных никелатах
И.В.Леонов
Talk report on conference (XL Международная зимняя школа физиков-теоретиков «Коуровка») 2024

10) Корреляционные эффекты и методы их учета
И.В.Леонов
Invite report on conference (Форсайт-сессия. Первая Всеросс. конф. по компьютерному материаловедению) 2023

11) МОДЕЛИРОВАНИЕ ФИЗИЧЕСКИХ СВОЙСТВ ТОНКИХ ПЛЁНОК LaNiO3 В РАМКАХ МЕТОДА DFT+U
Г.А.Сажаев, И.В.Леонов
Invite report on conference (XXII Всеросс. конф. «Проблемы физики твердого тела и высоких давлений») 2023

12) Электронная структура, магнитные свойства и поверхностные эффекты в монооксиде никеля NiO
Н.О.Вамбольд, И.В.Леонов
Talk report on conference (XXII Всеросс. конф. «Проблемы физики твердого тела и высоких давлений») 2023

13) Электронная структура и магнитные корреляции в допированных слоистых никелатах RNiO2 под давлением
Д.А.Шиленко, И.В.Леонов
Talk report on conference (XXII Всеросс. конф. «Проблемы физики твердого тела и высоких давлений») 2023

14) Эффект электронных корреляций и дальний магнитный порядок в NiO под давлением
Г.М.Гайфутдинов, И.В.Леонов
Talk report on conference (XXII Всеросс. конф. «Проблемы физики твердого тела и высоких давлений») 2023

15) Electronic structure, magnetic state and lattice stability of strongly correlated electron systems
I.V.Leonov
Invite report on conference (XXXIX Межд. зимняя школа физиков-теоретиков «Коуровка-XXXIX») 2022

16) Modelling of the electronic structure, magnetic state and lattice stability of strongly correlated electron systems
Ivan Leonov
Invite report on conference (VIII Euro-Asian Symposium Trends in MAGnetism (EASTMAG-2022)) 2022

17) Electronic structure and magnetic state of bulk and surfaces of strongly correlated electron compounds
I.Leonov
Poster report on conference (XIX Конференция «Сильно коррелированные электронные системы и квантовые критические явления» (СКЭС 2022)) 2022

18) Simulation of the electronic structure, magnetic state and lattice stability of strongly correlated electronic systems
Ivan Leonov
Invite report on conference (IX Международная молодежная научная конференция «Физика. Технологии. Инновации» (ФТИ-2022)) 2022

19) Electronic structure, magnetic state and lattice stability of correlated electron materials under extreme conditions
I.Leonov
Talk report on conference (UK-Russia scientific workshop «Materials under extreme conditions») 2019

20) Interplay of electronic structure, magnetic state and lattice stability in iron oxides under extreme conditions
Ivan Leonov
Talk report on conference (International conference AMM-2019 «Ab-initio modeling of advanced materials») 2019

21) Electronic structure and phase stability of the superconducting chalcogenides: the case of the parent compounds FeSe and FeS
S.Skornyakov, V.Anisimov, I.Leonov
Talk report on conference (International conference AMM-2019 «Ab-initio modeling of advanced materials») 2019

22) Mott insulator-metal transition and melting of charge ordering in YNiO3 under pressure
Dm.Korotin, I.Leonov
Poster report on conference (International conference AMM-2019 «Ab-initio modeling of advanced materials») 2019

23) Pressure-induced insulator-to-metal transition in BiNiO3 controlled by lattice effects
A.Belozerov, S.Skornyakov, I.Leonov
Poster report on conference (International conference AMM-2019 «Ab-initio modeling of advanced materials») 2019

24) Effect of Coulomb correlations and pressure on the electronic structure and phase stability of the superconducting iron-based chalcogenides: the case of FeSe and FeS
Sergey Skornyakov, Vladimir Anisimov, Ivan Leonov
Poster report on conference (Inaugural Symposium for Computational Materials Program of Excellence) 2019

25) AMULET – Advanced Materials simULation Ekaterinburg’s Toolbox
Alexander Poteryaev, A.Belozerov, A.Dyachenko, D.Korotin, M.Korotin, I.Leonov, D.Novoselov, A.Shorikov, S.Skornyakov, S.Streltsov, V.Anisimov
Poster report on conference (Inaugural Symposium for Computational Materials Program of Excellence) 2019

26) Interplay of electronic structure, magnetic state and lattice stability in iron oxides under extreme conditions
I.Leonov
Poster report on conference (Inaugural Symposium for Computational Materials Program of Excellence) 2019

27) Correlation- and pressure-induced phase transitions in the parent superconductor FeSe: electronic structure and lattice properties
S.L.Skornyakov, V.I.Anisimov, D.Vollhardt, I.Leonov
Poster report on conference (56th European High Pressure Research Group Meeting: High Pressure Science and Technology) 2018

28) Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion
S.L.Skornyakov, V.I.Anisimov, D.Vollhardt, I.Leonov
Poster report on conference (3rd International Workshop on Dynamical Mean-Field Approach for Strongly Correlated Materials) 2017

29) Electronic correlations and topological Fermi surface transition in the iron-based chalcogenides
S. Skornyakov, I. Leonov, V.I. Anisimov, D. Vollhardt
Talk report on conference (APS March Meeting 2016) 2016

30) Effect of corelations and pressure on the electronic structure of the iron chalkogenides: the case of the parent compouds FeSe
I.Leonov, S.L.Skornyakov, V.I.Anisimov, D.Wollhardt
Poster report on conference (2nd Intern. Workshop on Dynamical Mean-Field Approach for Strongly Correlated Materials) 2015

31) Effect of corelations and pressure on the electronic structure of the iron chalkogenides: the case of the parent compouds FeSe
I.Leonov, S.L.Skornyakov, V.I.Anisimov, D.Wollhardt
Poster report on conference (International Symposium and Workshop «Electronic Structure Theory for the Accselerated Design on Structural Materials) 2015

32) Correlation-driven topological Fermi surface transition in FeSe
I.Leonov, S.L.Skornyakov, V.I.Anisimov, D.Vollhardt
Talk report on conference (Deutsche Physikalische Gesellschaft Fruehjahrstangung, Technische Universitaet Berlin) 2015

33) Rotationally invariant exchange interaction: The case of paramagnetic metals
A.I. Poteryaev, A.S. Belozerov, V.I. Anisimov , I. Leonov
Invite report on conference (International Symposium on Recent Electronic Structure Theories and Related Experiments) 2013

34) Учёт спиновой поворотной симметрии в рамках метода LDA+DMFT
А.С.Белозеров, И.В.Леонов, В.И.Анисимов
Invite report on conference (XIII Всероссийская школа-семинар по проблемам физики конденсированного состояния вещества (СПФКС-13)) 2012

35) Моделирование искажений кристаллической решётки вызванных электронными корреляциями с помощью метода LDA+DMFT
Д.М.Коротин, И.В.Леонов, В.И.Анисимов
Poster report on conference (Х (Юбилейная) Молодёжная школа-семинар по проблемам физики конденсированного состояния вещества (СПФКС-10)) 2009