Computational Materials Discovery Laboratory

Our lab develops novel methods for computational materials discovery, and applies them to a wide range of exciting scientific problems. Positions in the lab are extremely competitive and we choose the select the brightest young talents and nurture them. We use some of the world's most powerful supercomputers, and our lab has its own supercomputer. Importantly, we have developed unique computational codes and use state-of-the-art visualization tools. Each year we host many visiting researchers and students.

Web-page: http://uspex-team.org/en/

In our laboratory we are developing the USPEX code. USPEX (Universal Structure Predictor: Evolutionary Xtallography...and in Russian "uspekh" means "success" - owing to the high success rate and many useful results produced by this method) is a method developed by the Oganov laboratory since 2004. The problem of crystal structure prediction is very old and does, in fact, constitute the central problem of theoretical crystal chemistry. In 1988 John Maddox wrote that:

"One of the continuing scandals in the physical sciences is that it remains in general impossible to predict the structure of even the simplest crystalline solids from a knowledge of their chemical composition solids such as crystalline water (ice) are still thought to lie beyond mortals' ken".

USPEX method/code solves this problem and is used by over 2500 researchers worldwide. The First Blind Test of Inorganic Crystal Structure Prediction shows that USPEX outperforms other methods in terms of efficiency and reliability. The method continues to be rapidly developed. In addition to crystal structure prediction, USPEX can work in other dimensionalities and predict the structure of nanoparticles, polymers, surfaces, interfaces and 2D-crystals. It can very efficiently handle molecular crystals (including those with flexible and very complex molecules) and can predict stable chemical compositions and corresponding crystal structures, given just the names of the chemical elements. In addition to this fully non-empirical search, USPEX allows one to predict also a large set of robust metastable structures and perform several types of simulations using various degrees of prior knowledge.

USPEX can also be used for finding low-energy metastable phases, as well as stable structures of nanoparticles, surface reconstructions, molecular packings in organic crystals, and for searching for materials with desired physical (mechanical, electronic) properties. The USPEX code is based on an efficient evolutionary algorithm developed by A.R. Oganov's group, but also has options for using alternative methods (random sampling, metadynamics, corrected particle swarm optimization algorithms). USPEX is interfaced with many ab initio codes, such as VASP, SIESTA, GULP, Quantum Espresso, CP2K, CASTEP, LAMMPS, and so on.)

Artem Oganov

Head of laboratory

Education
ScD in physics and mathematics
Professional experience
Professor
Academic Interests
Publications

2015, JOURNAL OF COMPUTATIONAL CHEMISTRY (3.601)

2015, SCIENTIFIC REPORTS (5.078)

2015, JOURNAL OF CHEMICAL PHYSICS (3.122)

2015, SCIENTIFIC REPORTS (5.078)

2015, SCIENTIFIC REPORTS (5.078)

2015, ADVANCED ENERGY MATERIALS (14.385)

2015, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (4.198)

2014, JOURNAL OF CHEMICAL PHYSICS (3.122)

2014, PHYSICAL REVIEW LETTERS (7.728)

2014, NATURE COMMUNICATIONS (10.742)

2014, SCIENTIFIC REPORTS (5.078)

2014, JOURNAL OF SUPERHARD MATERIALS (0.654)

2014, ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS (0.535)

2014, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (4.198)

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (11.336)

SPECTROSCOPIC PROPERTIES OF INORGANIC AND ORGANOMETALLIC COMPOUNDS

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (4.198)

Zahed Allahyari

Chief developer

Education
PhD student

Marina Vygolova

Administrator

Oleg Feya

Education

Doctoral student

Master’s degree in physics and mathematics

Ivan Kruglov

Education

Doctoral student

Master’s degree in physics and mathematics

Publications

Valery Royzen

Education
Doctoral student

Arslan Mazitov

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (4.198)

Alkali subhalides: High-pressure stability and interplay between metallic and ionic bonds

Saleh G., Oganov A.R.

Moscow Institute of Physics and Technology

SOLID STATE PHENOMENA

Electronic properties and stability of silicon nanoclusters passivated by hydrogen.

Baturin V., Lepeshkin S., Matsko N., Uspenskii Y.

Moscow Institute of Physics and Technology

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (11.336)

Antiferromagnetic Stabilization in the Ti8O12 Cluster

Yu X., Oganov A.R., Popov I.A., Qian G., Boldyrev A.I.

Moscow Institute of Physics and Technology

SPECTROSCOPIC PROPERTIES OF INORGANIC AND ORGANOMETALLIC COMPOUNDS

Structure prediction and its applications in computational materials design

Zhu Q., Oganov A.R., Zeng Q., Zhou X.

Moscow Institute of Physics and Technology

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (4.198)

Novel superhard B-C-O phases predicted from first principles

Wang S., Oganov A.R., Qian G., Zhu Q., Dong H., Dong X., Davari Esfahani M.M.

Moscow Institute of Physics and Technology

Theory of Superhard Materials

Oganov A.R., Lyakhov A.O., Zhu Q.

Moscow Institute of Physics and Technology

2015

COMPUTATIONAL AND THEORETICAL CHEMISTRY (1.368)

Energetics of non-covalent interactions from electron and energy density distributions

Saleh, G, Gatti, C, Lo Presti, L

Moscow Institute of Physics and Technology

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2.002)

The criterion of magnetism in semiconductor nanoobjects

Uspenskii, YA, Tikhonov, EV, Matsko, NL

Moscow Institute of Physics and Technology

JOURNAL OF COMPUTATIONAL CHEMISTRY (3.601)

d-AO Spherical Aromaticity in Ce6O8

Yu, XH, Oganov, AR, Popov, IA, Boldyrev, AI

Moscow Institute of Physics and Technology

SCIENTIFIC REPORTS (5.078)

Pressure-driven formation and stabilization of superconductive chromium hydrides

Yu, SY, Jia, XJ, Frapper, G, Li, D, Oganov, AR, Zeng, QF, Zhang, LT

Moscow Institute of Physics and Technology

SCIENTIFIC REPORTS (5.078)

Stable magnesium peroxide at high pressure

Lobanov, SS, Zhu, Q, Holtgrewe, N, Prescher, C, Prakapenka, VB, Oganov, AR, Goncharov, AF

Moscow Institute of Physics and Technology

PHYSICAL REVIEW B (3.664)

Effects of ferroelectric polarization on surface phase diagram: Evolutionary algorithm study of the BaTiO3(001) surface

Chen, PC, Xu, Y, Wang, N, Oganov, AR, Duan, WH

Moscow Institute of Physics and Technology

PHYSICAL REVIEW B (3.664)

Generalized evolutionary metadynamics for sampling the energy landscapes and its applications

Zhu, Q, Oganov, AR, Lyakhov, AO, Yu, XX

Moscow Institute of Physics and Technology

JOURNAL OF CHEMICAL PHYSICS (3.122)

Backbone NxH compounds at high pressures

Goncharov, AF, Holtgrewe, N, Qian, GR, Hu, CH, Oganov, AR, Somayazulu, M, Stavrou, E, Pickard, CJ, Berlie, A, Yen, F, Mahmood, M, Lobanov, SS, Konopkova, Z, Prakapenka, VB

Moscow Institute of Physics and Technology

SCIENTIFIC REPORTS (5.078)

Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe2As2 under pressure

Stavrou, E, Chen, XJ, Oganov, AR, Wang, AF, Yan, YJ, Luo, XG, Chen, XH, Goncharov, AF

Moscow Institute of Physics and Technology

SCIENTIFIC REPORTS (5.078)

The phase diagram and hardness of carbon nitrides

Dong, HF, Oganov, AR, Zhu, Q, Qian, GR

Moscow Institute of Physics and Technology

NATURE COMMUNICATIONS (10.742)

Investigation of exotic stable calcium carbides using theory and experiment

Li, YL, Wang, SN, Oganov, AR, Gou, HY, Smith, JS, Strobel, TA

Moscow Institute of Physics and Technology

SCIENTIFIC REPORTS (5.078)

Prediction of new thermodynamically stable aluminum oxides

Liu, Y, Oganov, AR, Wang, SN, Zhu, Q, Dong, X, Kresse, G

Moscow Institute of Physics and Technology

SCIENTIFIC REPORTS (5.078)

Formation of Stoichiometric CsFn Compounds

Zhu, Q, Oganov, AR, Zeng, QF

Moscow Institute of Physics and Technology

ADVANCED ENERGY MATERIALS (14.385)

A Novel Phase of Li-15-Si-4 Synthesized under Pressure

Zeng Z., Zeng Q.F., Liu N., Oganov A.R., Zeng Q.S., Cui Y., Mao W.L.

Moscow Institute of Physics and Technology

PHYSICAL REVIEW B (3.664)

Prediction of a stable post-post-perovskite structure from first principles

Xu C., Xu B., Yang Y., Dong H., Oganov A.R., Wang S., Duan W., Gu B., Bellaiche L.

Moscow Institute of Physics and Technology

SCIENTIFIC REPORTS (5.078)

Novel lithium-nitrogen compounds at ambient and high pressures

Shen Y., Oganov A.R., Qian G., Zhang J., Dong H., Zhu Q., Zhou Z.

Moscow Institute of Physics and Technology

NANO LETTERS (12.94)

Phagraphene: A Low-Energy Graphene Allotrope Composed of 5-6-7 Carbon Rings with Distorted Dirac Cones

Wang Z., Zhou, X.-F., Zhang X., Zhu Q., Dong H., Zhao M., Oganov A.R.

Moscow Institute of Physics and Technology

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (4.198)

A novel phase of beryllium fluoride at high pressure

Rakitin M.S., Oganov A.R., Niu H., Esfahani, M.M.D., Zhou, X.-F., Qian, G.-R., Solozhenko V.L.

Moscow Institute of Physics and Technology

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (4.198)

Phase stability, chemical bonding and mechanical properties of titanium nitrides: A first-principles study

Yu S., Zeng Q., Oganov A.R., Frapper G., Zhang L.

Moscow Institute of Physics and Technology

SCIENTIFIC REPORTS (5.078)

Nitrogen oxides under pressure: Stability, ionization, polymerization, and superconductivity

Li D., Oganov A.R., Dong X., Zhou, X.-F., Zhu Q., Qian G., Dong H.

Moscow Institute of Physics and Technology

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (4.198)

Novel compounds in the Zr-O system, their crystal structures and mechanical properties

Zhang J., Oganov A.R., Li X., Dong H., Zeng Q.

Moscow Institute of Physics and Technology

SCIENTIFIC REPORTS (5.078)

Rational design of inorganic dielectric materials with expected permittivity

Xie C., Oganov A.R., Dong D., Liu N., Li D., Debela T.T.

Moscow Institute of Physics and Technology

SCIENTIFIC REPORTS (5.078)

Prediction of novel stable compounds in the Mg-Si-O system under exoplanet pressures

Niu H., Oganov A.R., Chen X.-Q., Li D.

Moscow Institute of Physics and Technology

SCIENCE (31.477)

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs

Mannix A.J., Zhou X.-F., Kiraly B., Wood J.D., Alducin D., Myers B.D., Liu X., Fisher B.L., Santiago U., Guest J.R., Yacaman M.J., Ponce A., Oganov A.R., Hersam M.C., Guisinger N.P.

Moscow Institute of Physics and Technology

PHYSICAL REVIEW B (3.664)

Pressure-induced novel compounds in the Hf-O system from first-principles calculations

Zhang J., Oganov A.R., Li X., Xue K.-H., Wang Z., Dong H.

Moscow Institute of Physics and Technology

2012

NUCLEAR PHYSICS B (3.946)

Kazhdan-Lusztig equivalence and fusion of Kac modules in Virasoro logarithmic models

Bushlanov, PV, Gainutdinov, AM, Tipunin, IY

Moscow Institute of Physics and Technology

JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS (0.931)

Peculiarities of the correlation functions, X-ray and neutron scattering in BaTiO3

Matsko, NL, Maksimov, EG, Lepeshkin, SV

Moscow Institute of Physics and Technology

JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS (0.931)

Melting and lattice dynamics of sodium at high pressures. Ab initio quantum molecular-dynamics analysis

Lepeshkin, SV, Magnitskaya, MV, Matsko, NL, Maksimov, EG

Moscow Institute of Physics and Technology

2009

NUCLEAR PHYSICS B (3.946)

Lusztig limit of quantum sl(2) at root of unity and fusion of (1, p) Virasoro logarithmic minimal models

Bushlanov, PV, Feigin, BL, Gainutdinov, AM, Tipunin, IY

Moscow Institute of Physics and Technology

JETP LETTERS (1.364)

Lattice dynamics and melting features of Li and Na

Lepeshkin, SV, Magnitskaya, MV, Maksimov, EG

Moscow Institute of Physics and Technology

2014

EPL (2.269)

Prediction of the atomic structure and stability for the ensemble of silicon nanoclusters passivated by hydrogen

Baturin, VS, Lepeshkin, SV, Matsko, NL, Oganov, AR, Uspenskii, YA

Moscow Institute of Physics and Technology

PHYSICS LETTERS A (1.626)

High throughput exploration of ZrxSi1_O-x(2) dielectrics by evolutionary first-principles approaches

Zhang, J, Zeng, QF, Oganov, AR, Dong, D, Liu, YF

Moscow Institute of Physics and Technology

JOURNAL OF CHEMICAL PHYSICS (3.122)

Predicting polymeric crystal structures by evolutionary algorithms

Zhu, Q, Sharma, V, Oganov, AR, Ramprasad, R

Moscow Institute of Physics and Technology

PHYSICAL REVIEW LETTERS (7.728)

Unexpected Reconstruction of the alpha-Boron (111) Surface

Zhou, XF, Oganov, AR, Shao, X, Zhu, Q, Wang, HT

Moscow Institute of Physics and Technology

AIP ADVANCES (1.59)

Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system

Yu, SY, Zeng, QF, Oganov, AR, Hu, CH, Frapper, G, Zhang, LT

Moscow Institute of Physics and Technology

NATURE COMMUNICATIONS (10.742)

Rational design of all organic polymer dielectrics

Sharma, V, Wang, CC, Lorenzini, RG, Ma, R, Zhu, Q, Sinkovits, DW, Pilania, G, Oganov, AR, Kumar, S, Sotzing, GA, Boggs, SA, Ramprasad, R

Moscow Institute of Physics and Technology

SCIENTIFIC REPORTS (5.078)

Novel superconducting skutterudite-type phosphorus nitride at high pressure from first-principles calculations

Raza, Z, Errea, I, Oganov, AR, Saitta, AM

Moscow Institute of Physics and Technology

APPLIED PHYSICS LETTERS (3.515)

Discovering low-permittivity materials: Evolutionary search for MgAl2O4 polymorphs

Xie, CW, Zeng, QF, Oganov, AR, Dong, D

Moscow Institute of Physics and Technology

SCIENTIFIC REPORTS (5.078)

Novel Hydrogen Hydrate Structures under Pressure

Qian, GR, Lyakhov, AO, Zhu, Q, Oganov, AR, Dong, X

Moscow Institute of Physics and Technology

INORGANIC CHEMISTRY (4.794)

Synthesis of beta-Mg2C3: A Monoclinic High-Pressure Polymorph of Magnesium Sesquicarbide

Strobel, TA, Kurakevych, OO, Kim, DY, Le Godec, Y, Crichton, W, Guignard, J, Guignot, N, Cody, GD, Oganov, AR

Moscow Institute of Physics and Technology

JOURNAL OF SUPERHARD MATERIALS (0.654)

Metastable host-guest structure of carbon

Zhu, Q, Feya, OD, Boulfelfel, SE, Oganov, AR

Moscow Institute of Physics and Technology

PHYSICAL REVIEW B (3.664)

Tuning the crystal structure and electronic states of Ag2Se: Structural transitions and metallization under pressure

Zhao, Z, Wang, SB, Oganov, AR, Chen, PC, Liu, ZX, Mao, WDL

Moscow Institute of Physics and Technology

PHYSICS LETTERS A (1.626)

First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4

Xie, CW, Zeng, QF, Dong, D, Gao, S, Cai, YQ, Oganov, AR

Moscow Institute of Physics and Technology

PHYSICAL REVIEW LETTERS (7.728)

Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions

Zhou, XF, Dong, X, Oganov, AR, Zhu, Q, Tian, YJ, Wang, HT

Moscow Institute of Physics and Technology

ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS (0.535)

Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides

Zeng, QF, Oganov, AR, Lyakhov, AO, Xie, CW, Zhang, XD, Zhang, J, Zhu, Q, Wei, BQ, Grigorenko, I, Zhang, LT, Cheng, LF

Moscow Institute of Physics and Technology

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (4.198)

Variable-composition structural optimization and experimental verification of MnB3 and MnB4

Niu, HY, Chen, XQ, Ren, WJ, Zhu, Q, Oganov, AR, Li, DZ, Li, YY

Moscow Institute of Physics and Technology

TOPICS IN CURRENT CHEMISTRY (4.607)

Crystal structure prediction and its application in earth and materials sciences

Zhu Q., Oganov A.R., Zhou X.-F.

Moscow Institute of Physics and Technology

PHYSICAL REVIEW LETTERS (7.728)

New reconstructions of the (110) surface of rutile TiO2 predicted by an evolutionary method

Wang Q., Oganov A.R., Zhu Q., Zhou X.-F.

Moscow Institute of Physics and Technology

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (4.198)

BaC: a thermodynamically stable layered superconductor

Wang, DH, Zhou, HY, Hu, CH, Oganov, AR, Zhong, Y, Rao, GH

Moscow Institute of Physics and Technology

2011

CRYSTALLOGRAPHY REPORTS (0.494)

Lattice dynamics and the phase diagram of sodium at high pressures and temperatures from ab initio calculations

Maksimov, EG, Lepeshkin, SV, Magnitskaya, MV

Moscow Institute of Physics and Technology

2013

SCIENCE (31.477)

Unexpected Stable Stoichiometries of Sodium Chlorides

Zhang, WW, Oganov, AR, Goncharov, AF, Zhu, Q, Boulfelfel, SE, Lyakhov, AO, Stavrou, E, Somayazulu, M, Prakapenka, VB, Konopkova, Z

Moscow Institute of Physics and Technology

PHYSICAL REVIEW B (3.664)

Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure

Zeng, QF, Peng, JH, Oganov, AR, Zhu, Q, Xie, CW, Zhang, XD, Dong, D, Zhang, LT, Cheng, LF

Moscow Institute of Physics and Technology

PHYSICAL REVIEW B (3.664)

Evolutionary method for predicting surface reconstructions with variable stoichiometry

Zhu, Q, Li, L, Oganov, AR, Allen, PB

Moscow Institute of Physics and Technology

2016

SCIENTIFIC REPORTS (5.578)

Superconductivity of novel tin hydrides (SnnHm) under pressure

Esfahani, MMD, Wang, ZH, Oganov, AR, Dong, HF, Zhu, Q, Wang, SN, Rakitin, MS, Zhou, XF

Moscow Institute of Physics and Technology

RSC ADVANCES (3.84)

Explaining stability of transition metal carbides - and why TcC does not exist

Wang, QG, German, KE, Oganov, AR, Dong, HF, Feya, OD, Zubavichus, YV, Murzin, VY

Moscow Institute of Physics and Technology

Physical Chemistry Chemical Physics

The unexpectedly rich reconstructions of rutile TiO2(011)-(2x1) surface and the driving forces behind their formation: an ab initio evolutionary study

Wang Q., Oganov A.R., Feya O.D., Zhu Q., Ma D.W.

19549 page

Moscow Institute of Physics and Technology

AIP Advances

Machine learning scheme for fast extraction of chemically interpretable interatomic potentials

Dolgirev P.E., Kruglov I.A., Oganov A.R.

Moscow Institute of Physics and Technology

2017

Journal of Physical Chemistry Letters

Computational Search for Novel Hard Chromium-Based Materials

Alexander G. Kvashnin, Artem R. Oganov, Artem I. Samtsevich, Zahed Allahyari

755 − 764 page

Moscow Institute of Physics and Technology

Physics-Uspekhi

High-pressure behavior of the Fe–S system and composition of the Earth's inner core

Z G Bazhanova, V V Roizen, A R Oganov

1025-1032 page

Moscow Institute of Physics and Technology

2018

Computer Physics Communications

Efficient technique for computational design of thermoelectric materials

Maribel Núñez-Valdez , Zahed Allahyari, Tao Fan, Artem R. Oganov

Moscow Institute of Physics and Technology

Stony Brook University

Northwestern Polytechnical University