Computational Materials Discovery Lab

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. 

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

Publications

2016, 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)

Fei Qi

Qinggao Wang

Xiaohu Yu

Gabriele Saleh

Maribel Nunez-Valdez

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (4.198)

SOLID STATE PHENOMENA

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.

SPECTROSCOPIC PROPERTIES OF INORGANIC AND ORGANOMETALLIC COMPOUNDS

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.

Theory of Superhard Materials

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

2009

NUCLEAR PHYSICS B (3.946)

JETP LETTERS (1.364)

Lattice dynamics and melting features of Li and Na

Lepeshkin, SV, Magnitskaya, MV, Maksimov, EG

2011

CRYSTALLOGRAPHY REPORTS (0.494)

2012

NUCLEAR PHYSICS B (3.946)

JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS (0.931)

JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS (0.931)

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

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

PHYSICAL REVIEW B (3.664)

2014

EPL (2.269)

PHYSICS LETTERS A (1.626)

JOURNAL OF CHEMICAL PHYSICS (3.122)

Predicting polymeric crystal structures by evolutionary algorithms

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

PHYSICAL REVIEW LETTERS (7.728)

Unexpected Reconstruction of the alpha-Boron (111) Surface

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

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

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

APPLIED PHYSICS LETTERS (3.515)

SCIENTIFIC REPORTS (5.078)

Novel Hydrogen Hydrate Structures under Pressure

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

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

JOURNAL OF SUPERHARD MATERIALS (0.654)

Metastable host-guest structure of carbon

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

PHYSICAL REVIEW B (3.664)

PHYSICS LETTERS A (1.626)

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

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

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

TOPICS IN CURRENT CHEMISTRY (4.607)

PHYSICAL REVIEW LETTERS (7.728)

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (4.198)

BaC: a thermodynamically stable layered superconductor

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

2015

COMPUTATIONAL AND THEORETICAL CHEMISTRY (1.368)

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2.002)

The criterion of magnetism in semiconductor nanoobjects

Uspenskii, YA, Tikhonov, EV, Matsko, NL

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

SCIENTIFIC REPORTS (5.078)

Stable magnesium peroxide at high pressure

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

PHYSICAL REVIEW B (3.664)

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

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

SCIENTIFIC REPORTS (5.078)

The phase diagram and hardness of carbon nitrides

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

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

SCIENTIFIC REPORTS (5.078)

Prediction of new thermodynamically stable aluminum oxides

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

SCIENTIFIC REPORTS (5.078)

Formation of Stoichiometric CsFn Compounds

Zhu, Q, Oganov, AR, Zeng, QF

ADVANCED ENERGY MATERIALS (14.385)

A Novel Phase of Li<inf>15</inf>Si<inf>4</inf> Synthesized under Pressure

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

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.

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.

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.

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.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (4.198)

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.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (4.198)

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.

SCIENTIFIC REPORTS (5.078)

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.

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.

2016

JOURNAL OF COMPUTATIONAL CHEMISTRY (3.601)

d-AO Spherical Aromaticity in Ce6O8

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

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

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

Stony Brook University

Northwestern Polytechnical University

Address
  • 41700, Moscow region, Dolgoprudniy, Pervomayskays st, 5, Microelectronics site, second floor, rooms 222, 229, 229А, 231