Dmitry Novoselov

Research Scientist
Materials Discovery Laboratory

Supervisor: Artem Oganov

ResearcherID Web of Science: K-2051-2013
Scopus ID: 55370053100
ORCID: 0000-0003-1668-3734
Electronic structure calculations, DFT, DFT+U, DFT+DMFT, Electronic correlations, Electrides, Wannier functions

I am engaged in the study of the electronic, magnetic, and structural properties of solids using numerical methods based on Density Functional Theory (DFT), as well as extending beyond DFT with techniques like DFT+U and DFT+DMFT. My primary focus revolves around the exploration of physical phenomena associated with various phase transitions arising from the influence of many-body effects, in which electronic correlations begin to play a key role. These encompass metal-insulator transitions, both under pressure and temperature, magnetic transitions between disordered (paramagnetic) and long-range ordered magnetic phases, spin-state transitions, various structural transitions etc. Of particular interest are phenomena arising from the presence of a strong relationship between different degrees of freedom (electronic, lattice, magnetic), for example the Jahn-Teller and the Kondo effect, which can only be described taking into account many-body effects. Accordingly, I am interested in the study of transition metal compounds, metal-organic complexes, low-dimensional systems, electrides (electrons are localized in crystalline cavities), BCS (especially at high pressures, such as hydrides), and HTSC materials (nickelates, cuprates).

First-principles definition of ionicity and covalency in molecules and solids
Vladimir I Anisimov, Artem R Oganov, Dmitry M Korotin, Dmitry Y Novoselov, Alexey O Shorikov, Alexander S Belozerov
The Journal of Chemical Physics 160, 144113 (2024)
DOI: 10.1063/5.0202481

Exploring correlation effects and volume collapse during electride dimensionality change in Ca2N
Dmitry Y Novoselov, Mary A Mazannikova, Dmitry M Korotin, Alexey O Shorikov, Vladimir I Anisimov, Artem R Oganov
Physical Chemistry Chemical Physics 25 (45), 30960-30965 (2023)
DOI: 10.1039/D3CP04472F

Electronic correlations in the ultranarrow energy band compound : A study
Dmitry M Korotin, Dmitry Y Novoselov, Alexey O Shorikov, Vladimir I Anisimov, Artem R Oganov
Phys. Rev. B 108, L241111 (2023)
DOI: 10.1103/PhysRevB.108.L241111

Electronic Transport via Interstitial States in Mayenite Electride
Mazannikova, M.A., Korotin, D.M., Shorikov, A.O., Anisimov, V.I., Novoselov, D.Y.
Journal of Physical Chemistry C 127(18), 8714–8719 (2023)
DOI: 10.1021/acs.jpcc.2c08517

Evolution from two- to one-dimensional magnetic interactions in Cu2F5-x through electron doping by fluoride nonstoichiometry
Korotin, D.M., Novoselov, D.Y., Anisimov, V.I.
Physical Review B 107(9), 094430 (2023)
DOI: 10.1103/PhysRevB.107.094430

Formal Valence, Charge Distribution, and Chemical Bond in a Compound with a High Oxidation State: KMnO4
Anisimov, V.I., Oganov, A.R., Mazannikova, M.A., Novoselov, D.Y., Korotin, D.M.
JETP Letters 117(5), 377–383 (2023)
DOI: 10.1134/S0021364023600143

Localization Mechanism of Interstitial Electronic States in Electride Mayenite
Dmitry Y. Novoselov, Mary A. Mazannikova, Dmitry M. Korotin, Alexey O. Shorikov, Michael A. Korotin, Vladimir I. Anisimov, and Artem R. Oganov
Journal of Physical Chemistry Letters 13(31), 7155–7160 (2022)
DOI: 10.1021/acs.jpclett.2c02002

The 2021 Room-Temperature Superconductivity Roadmap
Lilia Boeri, Richard G Hennig, Peter J Hirschfeld, Gianni Profeta, Antonio Sanna, Eva Zurek, Warren E Pickett et al.
Journal of Physics: Condensed Matter (OPEN ACCESS) 34(18), 183002 (2022)
DOI: 10.1088/1361-648X/ac2864

Orbital Selective Localization Enhancement in Ca2–xSrxRuO4
Shorikov, A.O., Novoselov, D.Y., Korotin, D.M., Anisimov, V.I.
JETP Letters 116(11), 798–803 (2022)
DOI: 10.1134/S0021364022602391

Prediction of Stable Silver Fluorides
Nikita Rybin, Ilya Chepkasov, Dmitry Y. Novoselov, Vladimir I. Anisimov, and Artem R. Oganov
Journal of Physical Chemistry C 126, 15057−15063 (2022)
DOI: 10.1021/acs.jpcc.2c04785

Strong electronic correlations in interstitial magnetic centers of zero-dimensional electride beta-Yb5Sb3
Novoselov, Dmitry Y.; Anisimov, Vladimir, I; Oganov, Artem R.
Physical Review B 103, 235126 (2021)
DOI: 10.1103/PhysRevB.103.235126

Interacting Electrons in Two-Dimensional Electride Ca2N
Dmitry Y. Novoselov; Dmitry M. Korotin; Alexey O. Shorikov; Vladimir I. Anisimov; Artem R. Oganov
Journal of Physical Chemistry C 125(28), 15724 (2021)
DOI: 10.1021/ACS.JPCC.1C04485

Anomalous temperature and symmetry-dependent electronic excitations in GdB6
Yu.S. Ponosov; D.Y. Novoselov
Journal of Alloys and Compounds 881, 160507 (2021)
DOI: 10.1016/J.JALLCOM.2021.160507

Novel Copper Fluoride Analogs of Cuprates
Nikita Rybin; Dmitry Novoselov; Dmitry Korotin; Vladimir I. Anisimov; Artem R. Oganov
Physical Chemistry Chemical Physics 23(30), 15989 (2021)
DOI: 10.1039/D1CP00657F

Mixed spin S=1 and S=1/2 layered lattice in Cu2F5
Dmitry M. Korotin; Dmitry Y. Novoselov; Vladimir I. Anisimov; Artem R. Oganov
Physical Review B 104 (6), 064410 (2021)
DOI: 10.1103/PhysRevB.104.064410

Doping and pressure-driven structural transition in BiMnO3+δ from first principles
Dmitry Y. Novoselov; Mary A. Mazannikova; Dmitry M. Korotin
Physica B: Condensed Matter 619, 413242 (2021)
DOI: 10.1016/J.PHYSB.2021.413242

Pressure-induced structural and magnetic phase transitions in La0.75Ba0.25CoO2.9 studied with scattering methods and first-principle calculations
Feygenson, M., Novoselov, D.Y., Mazannikova, M.A., et al.
Physical Review B 104(14), 144107 (2021)
DOI: 10.1103/PhysRevB.104.144107

Weak Coulomb correlations stabilize the electride high-pressure phase of elemental calcium
Novoselov D.Y., Korotin D.M., Shorikov A.O., Oganov A.R., Anisimov V.I.
Journal of Physics Condensed Matter, 32 (44), 445501 (2020)
DOI: 10.1088/1361-648X/ab99ed

Lattice and spin excitations of YFeO3: A Raman and density functional theory study
Ponosov, Yu.S., Novoselov, D.Y.
Physical Review B, 102 (5), 054418 (2020)
DOI: 10.1103/PhysRevB.102.054418

Charge and spin degrees of freedom in strongly correlated systems: Mott states opposite Hund’s metals
Novoselov, D.Y., Korotin, D.M., Shorikov, A.O., Anisimov, V.I.
Journal of Physics Condensed Matter, 32 (23), 235601 (2020)
DOI: 10.1088/1361-648X/ab7600

Manifold of spin states and dynamical temperature effects in LaCoO3: Experimental and theoretical insights
Feygenson, M., Novoselov, D., Pascarelli, S., Chernikov, R., Zaharko, O., Porcher, F., Karpinsky, D., Nikitin, A., Prabhakaran, D., Sazonov, A., Sikolenko, V.
Physical Review B, 100 (5), 054306 (2019)
DOI: 10.1103/PhysRevB.100.054306

Paraorbital ground state of the trivalent Ni ion in LiNiO2 from DFT+DMFT calculations
Korotin, D.M., Novoselov, D., Anisimov, V.I.
Physical Review B 99 (4), 045106 (2019)
DOI: 10.1103/PhysRevB.99.045106

Phonon mode softening and elastic properties of hafnium under pressure
Novoselov, D., Anisimov, V.I., Ponosov, Yu.S.
Physical Review B, 97 (18), 184108 (2018)
DOI: 10.1103/PhysRevB.97.184108