
Artem R OganovSkolkovo Institute of Science and Technology | Skoltech · Materials Discovery Laboratory
Artem R Oganov
Distinguished Professor, APS Fellow FRSC MAE
About
595
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Introduction
My fields are: Computational Materials Discovery, Mineral Physics, High-Pressure Chemistry.
I am a member of Academia Europaea (MAE), Fellow of the Royal Society of Chemistry (FRSC), Fellow of the American Physical Society, Fellow of the Mineralogical Society of America, Professor of Russian Academy of Sciences.
Distinguished Professor at Skolkovo Institute of Science and Technology (Russia).
See http://uspex-team.org
Additional affiliations
May 2015 - present
February 2003 - November 2008
June 2013 - July 2020
Publications
Publications (595)
Recent advancements in exchange-correlation functionals within density functional theory highlight the need for rigorous validation across diverse types of materials properties. In this study, we assess the performance of the newly developed meta-GGA r$^2$SCAN and its predecessor, SCAN, in predicting the N\'eel transition temperature of antiferroma...
Crystal structure prediction (CSP) calculations were carried out to examine potential formation of co-crystals between N -halide phthalimides (Cl, Br or I) and 3,5-dimethylpyridine ( 35DMP ). The co-crystal structure of N -bromophthalimide ( nbp ) with 35DMP ( nbp-35DMP ) is known, and the generated co-crystal structure of rank 1 is identical to ex...
The origin of the $A$-type antiferromagnetic ordering, where ferromagnetic layers couple antiferromagnetically, in the semiconductor altermagnet $\alpha$-MnTe has been a subject of ongoing debate. Experimentally, $\alpha$-MnTe exhibits a nearest-neighbor in-plane ferromagnetic exchange interaction, whereas previous ab initio calculations predicted...
A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candi...
In this paper, we introduce an efficient, linear algebra-based method for optimizing supercell selection to determine Heisenberg exchange parameters from DFT calculations. A widely used approach for deriving these parameters involves mapping DFT energies from various magnetic configurations within a supercell to the Heisenberg Hamiltonian. However,...
A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generati...
It is well known that atoms of the same element in different valence states show very different chemical behaviors. Calcium is a typical divalent metal, sharing or losing both of its valence electrons when forming compounds. Attempts have been made to synthesize compounds of monovalent calcium ions for decades, but with very little success (e.g., i...
It is known that various polysulfide species determine the color of sodalite‐group minerals (haüyne, lazurite, and slyudyankaite), and that heating induces their transformations and color change, but the mechanisms of the transitions are unknown. A prominent example is the decay of cyclic S6 molecule. Using density‐functional simulations, we explor...
Two-dimensional materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generation electronic and optoelectronic applications. Despite their widespread use in combination with substrates in practical applications, including the fabrication process a...
We investigate the electronic sub-system of a recently designed Li8Au superconducting electride to reveal its many-body correlated nature and magnetic properties. Using maximally localized Wannier functions (MLWFs) to describe the interstitial anion electron (IAE) states, it was found that these states are partially occupied with a population of 1....
Aquodiium (H4O2+), an isoelectronic analog of the ammonium ion (NH4+), can theoretically be formed by combining a molecule of water (H2O) with two protons. However, stable aquodiium has never been reported because of the high energy cost during the second protonation after hydronium (H3O+). Here, by performing ab initio evolutionary structure searc...
A new method for synthesis of metal polyhydrides via high‐pressure thermal decomposition of corresponding amidoboranes in diamond anvil cells is proposed. Within this approach, molecular semiconducting cesium (P4/nmm‐CsH7, P1‐CsH15+x) and rubidium (RbH9‐x) polyhydrides with a very high hydrogen content reaching 93 at.% are synthesized. Preservation...
Lithium–germanium binary compounds are promising anode materials for secondary lithium-ion batteries due to their high capacity, low operating voltage, and high electronic conductivity of lithiated Ge. For their successful application in batteries, it is essential to know the temperature stability of different Li–Ge phases and the variation of thei...
The notions of ionicity and covalency of chemical bonds, effective atomic charges, and decomposition of the cohesive energy into ionic and covalent terms are fundamental yet elusive. For example, different approaches give different values of atomic charges. Pursuing the goal of formulating a universal approach based on firm physical grounds (first-...
The correlations of values of the crystal structure complexity indices were calculated using the major modern approaches (10 indices in total), in particular, those, proposed by Krivovichev, Oganov, the concept of implicit hierarchical depth, as well as, for the comparison, the measure of regularity of ( r , R )-system introduced by Blatov. To find...
Calculating the elastic and mechanical characteristics of non‐crystalline solids can be challenging due to the high computational cost of ab initio methods and the low accuracy of empirical potentials. This paper proposes a computational technique for efficient calculations of mechanical properties of polycrystals, composites, and multi‐phase syste...
Low thermal conductivity is important for thermal barrier coatings, thermoelectrics, and other applications in industry and materials science. Accurate calculation of their thermal conductivity κ at high temperatures remains challenging: methods such as the Boltzmann transport equation (BTE) usually underestimate the actual value. Here we used the...
Finding new efficient thermoelectric materials is a significant challenge for materials science. It is crucial to have a comprehensive understanding of material-property relationships to develop new materials successfully, given that minor structural or compositional changes can result in significant property changes. This paper extensively utilize...
We proposed a new method for synthesis of metal polyhydrides via high-pressure thermal decomposition of corresponding amidoboranes in diamond anvil cells. Within this approach, we synthesized molecular semiconducting cesium (P4/nmm-CsH7, P1-CsH15+x) and rubidium (RbH9-x) polyhydrides with a very high hydrogen content reaching 93 at%. Preservation o...
Thermoelectric materials can achieve direct energy conversion between electricity and heat, thus can be applied to waste heat harvesting and solid-state cooling. The discovery of new thermoelectric materials is mainly...
Systematic structure prediction of LinPm nanoclusters was performed for a wide range of compositions (0 ≤ n ≤ 10, 0 ≤ m ≤ 20) using the evolutionary global optimization algorithm...
We present results of investigations on the correlated nature of electronic states crossing the Fermi level in Pb9Cu(PO4)6O (also referred to as LK-99) obtained within the DFT+DMFT approach. We found that the band structure in the vicinity of the Fermi level is formed by extremely narrow Cud states and p states of extra O weakly hybridized with eac...
Используя метод максимально локализованных функций Ванье (MLWF) описаны меузельные квазиатомные состояния (МКС), находящиеся в центрах неядерных аттаркторов, соответствующих определенным позициям Вайкоффа между атомами кальция. Это позволило сделать вывод о том, что именно волновые функции электридной подсистемы формируют зонную структуру вблизи ур...
The discovery of superconductivity in CaC6 with a critical temperature (Tc) of 11.5 K reignited much interest in exploring high-temperature superconductivity in graphite intercalation compounds (GICs). Here we identify a GIC NaC4, discovered by ab initio evolutionary structure search, as a superconductor with a computed Tc of 41.2 K at 5 GPa. This...
Using first-principles calculations we propose new anode materials for calcium-ion batteries, namely anthracene (AN), tetracene (TN) and pentacene (PN) crystals. We show that adsorption of calcium atoms on isolated AN, TN and PN molecules is energetically favorable, as well as intercalation into bulk crystals
in a wide range of calcium concentratio...
We investigate the role of interstitial electronic states in the metal-to-semiconductor transition and the origin of the volume collapse in Ca2N during the pressure-induced phase transitions accompanied by changes of electride subspace dimensionality. Our findings highlight the importance of correlation effects in the electride subsystem as an esse...
We investigate how the 2D→ 1D →0D reduction in dimensionality of interstitial electronic states in the Ca2N electride influences its electronic structure and transport properties. Employing the Maximally Localized Wannier Functions (MLWF) approach, we successfully describe the interstitial quasi-atomic states (ISQ) located in non-nuclear Wyckoff po...
Crystal structure prediction is a central problem of crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on either energy landscape exploration or, more commonly, global optimization, largely solved this problem and enabled fully non-empirical computational materials discovery. A major sho...
Temperature-induced phase transitions and ionic conductivities of Li2B12H12 and LiCB11H12 were simulated with the use of machine learning interatomic potentials based on van der Waals-corrected density functional theory (rev-vdW-DF2 functional). The simulated temperature of order-disorder phase transition, lattice parameters, diffusion, ionic condu...
Ternary or more complex hydrogen-rich hydrides are the main hope of reaching room-temperature superconductivity at high pressures. Their chemical space is vast and its exploration is challenging. Here we report the investigation of the La-Mg-H ternary system using the evolutionary algorithm USPEX at pressures on the range 150-300 GPa. Several terna...
Systematic structure prediction of CunAum nanoclusters was carried out for a wide compositional area (n + m ≤ 15) using the evolutionary algorithm USPEX and DFT calculations. The obtained structural data allowed us to assess the local stability of clusters and their suitability for catalysis of CO oxidation. Using these two criteria, we selected se...
We present results of the first investigations on the correlated nature of electronic states that cross the Fermi level in Pb$_9$Cu(PO$_4$)$_6$O aka LK-99 obtained within the DFT + DMFT approach. Coulomb correlations between Cu-$d$ electrons led to the opening of the band gap between the extra-O $p$ and Cu $d_{xz}/d_{yz}$ states. We state that oxyg...
In this work, we determined the phase diagram and electronic properties of the Li-Cs system by using an evolutionary crystal structure prediction algorithm coupled with first-principles calculations. We found that Li-rich compounds are more easily formed in a wide range of pressures, while the only predicted Cs-rich compound LiCs3 is thermodynamica...
Ternary hydrides are regarded as an important platform for exploring high-temperature superconductivity at relatively low pressures. Here, we successfully synthesized the hcp-(La,Ce)H9-10 at 113 GPa with the initial La/Ce ratio close to 3:1. The high-temperature superconductivity was strikingly observed at 176 K and 100 GPa with the extrapolated up...
We comprehensively study the ionic conductivity in lithium phosphides, promising materials for energy storage applications, by using a combination of first-principles computations and machine learning interatomic potentials. Using the quasiharminic approximation, we calculated convex hulls of the Li-P system at various temperatures and the temperat...
The discovery of superconductivity in CaC6 with a critical temperature (Tc) of 11.5 K reignites much interest in exploring high-temperature superconductivity in graphite intercalation compounds (GICs). Here we identify a GIC NaC4, discovered by ab initio evolutionary structure search, as a superconductor with a computed Tc of 41.2 K at 5 GPa. This...
We introduce a new class of machine learning interatomic potentials—fast general two- and three-body potential (GTTP), which is as fast as conventional empirical potentials and require computational time that remains constant with increasing fitting flexibility. GTTP does not contain any assumptions about the functional form of two- and three-body...
Using ab initio evolutionary algorithm USPEX, we predict structures of sulfur molecules Sn (n = 2 - 21). It is shown that for n ≥ 5 stable structures of sulfur molecules are closed helical rings, which is in agreement with the experimental data and previous calculations. We investigate the stability of molecules using the following criteria: second...
KMnO 4 has unusual formal manganese valence state Mn ⁺⁷ that seems puzzling: the energy of creating such ion (119 eV) is much greater than the energy of chemical bonds (up to ~10 eV).We have used theWannier functions formalism to analyze the distribution of Mn-3 d electrons and O-2 p electrons for empty electronic states in the $${\text{MnO}}_{4}^{...
Protein structure prediction is one of the big problems of modern biophysics: current attempts to predict the tertiary protein structure from amino acid sequence are successful mostly when the use of big data and machine learning allows one to reduce the "prediction problem" to the "problem of recognition". Despite recent successes of DL, classical...
In this work, we synthesize and investigate lower technetium hydrides at pressures up to 45 GPa using synchrotron x-ray diffraction, reflectance spectroscopy, and ab initio calculations. In the Tc-H system, the hydrogen content in TcHx phases increases when the pressure rises, and at 27 GPa we found a hexagonal (hcp) nonstoichiometric hydride TcH1....
Elemental phosphorus has a striking variety of allotropes, which we analyze by looking at stable phosphorus clusters. We determine the ground-state structures of Pn clusters in a wide range of compositions (n = 2-50) using density functional calculations and global optimization techniques. We explain why the high-energy white phosphorus is so easil...
Helium (He) is the most inert noble gas at ambient conditions. It was predicted to adopt a hexagonal close packed structure (P63/mmc) and remains in the insulating phase up to 32 TPa. In contrast, lithium (Li) is one of the most reactive metals at zero pressure, while its cubic high-pressure phase (Fd3¯m) is a weak metallic electride above 475 GPa....
We developed a Python package capable of finding the lowest-energy magnetic state of a given structure and to estimate its critical temperature from a Monte Carlo simulation of its effective Hamiltonian. In this paper, we introduce the code and present the results of tests performed on known materials: α-Fe2O3 (hematite), Ca3MnCoO6 and Ni3TeO6. Aft...
Using the evolutionary crystal structure prediction algorithm USPEX, we showed that at pressures of the Earth’s lower mantle (24-136 GPa) CaAl2O4 is the only stable calcium aluminate. At pressures above 7.0 GPa it has the CaFe2O4-type structure with space group Pnma. This phase is one of the prime candidate aluminous phases in the lower mantle of t...
In this work, the polar tetrahedron [PN2O2] was revealed as a new deep-ultraviolet (deep-UV) nonlinear optically active unit. Accordingly, a thermodynamically stable compound (PNO) consisting of the polar [PN2O2] units was predicted and suggested as a promising candidate for deep-UV nonlinear optical (NLO) materials. Compared with other deep-UV mat...
In this work, we synthesize and investigate lower technetium hydrides at pressures up to 45 GPa using the synchrotron X-ray diffraction, reflectance spectroscopy, and ab initio calculations. In the Tc-H system, the hydrogen content in TcHx phases increases when the pressure rises, and at 27 GPa we found a new hexagonal (hcp) nonstoichiometric hydri...
Helium (He) is the most inert noble gas at ambient conditions. It adopts a hexagonal close packed structure (P63/mmc) and remains in the insulating phase up to 32 TPa. In contrast, lithium (Li) is one of the most reactive metals at zero pressure, while its cubic high-pressure phase (Fd-3m) is a weak metallic electride above 475 GPa. Strikingly, a s...
The discovery of new magnetic materials is a big challenge in the field of modern materials science. We report the development of a new extension of the evolutionary algorithm USPEX, enabling the search for half-metals (materials that are metallic only in one spin channel) and hard magnetic materials. First, we enabled the simultaneous optimization...
Polyhydrides are a novel class of superconducting materials with extremely high critical parameters, which is very promising for sensor applications. On the other hand, complete experimental study of the best so far known superconductor, lanthanum superhydride LaH10, encounters a serious complication because of the large upper critical magnetic fie...
Silver fluorides form a variety of stable compounds at ambient and high-pressure conditions, but existing experiments and theoretical predictions provide an incomplete picture. Using a first-principles variable-composition evolutionary algorithm, we searched for stable silver fluorides at pressures up to 300 GPa. The obtained pressure-composition p...
In this work, the polar tetrahedron [PN$_2$O$_2$] was revealed as a new deep-ultraviolet (deep-UV) nonlinear optically active unit. Accordingly, a thermodynamically stable compound (PNO) consisting of the polar [PN$_2$O$_2$] units was predicted and suggested as a promising candidate of deep-UV nonlinear optical (NLO) material. Compared with other d...
Compressed polyhydrides have been regarded as an important platform for exploring high-temperature superconductors. The disordered states with high entropy could possess better superconducting properties than conventional periodic structures. Here, we have discovered a new high entropy superconducting La–Ce polyhydride (initial ratio La: Ce = 2.5–3...
We address the question why among the multitude of imaginable CnHm compositions some are easily synthesizable and abundant in nature, while others are not. To shed light on this problem we borrow approaches from nanocluster study, where stability with respect to neighboring compositions is used as a criterion of "magic" (particularly stable) cluste...
Electrides contain interstitial electrons with the states that are spatially separated from the crystal framework states and form a detached electronic subsystem. In mayenite [Ca12Al14O32]2+(e−)2 interstitial electrons form a unique charge network where localization and delocalization coexist, pointing to the importance of investigating the manybod...
Over the past six years (2015-2021), many superconducting hydrides with critical temperatures Tc up to 250 K, which are currently record highs, have been discovered. Now we can already say that a special field of superconductivity has developed. This is hydride superconductivity at ultrahigh pressures. For the most part, the properties of superhydr...
Over the past six years (2015-2021), many superconducting hydrides with critical temperatures $T_{C}$ up to 250 K, which are currently record highs, have been discovered. Now we can already say that a special field of superconductivity has developed. This is hydride superconductivity at ultrahigh pressures. For the most part, the properties of supe...
Polynitrogen molecules are attractive for high-energy-density materials due to energy stored in nitrogen–nitrogen bonds; however, it remains challenging to find energy-efficient synthetic routes and stabilization mechanisms for these compounds. Direct synthesis from molecular dinitrogen requires overcoming large activation barriers and the reaction...
Recently, several research groups announced reaching the point of metallization of hydrogen above 400 GPa. Despite a notable progress, detecting superconductivity in compressed hydrogen remains an unsolved problem. Following the mainstream of extensive investigations of compressed metal polyhydrides, here we demonstrate that small doping by stronti...
Using evolutionary crystal structure prediction algorithm USPEX, we showed that at pressures of the Earth's lower mantle CaAl2O4 is the only stable calcium aluminate. At pressures above 7.0 GPa it has the CaFe2O4-type structure and space group Pnma. This phase is one of prime candidate aluminous phases in the lower mantle of the Earth. We show that...