329 citations · 567 across the 25 of their papers we have counts for
11 papers · 1 filter
Giant optical anisotropy in CrSBr from giant exciton oscillator strength
Georgy Ermolaev, Tagir Mazitov, Arslan Mazitov +18
The interplay between dimensionality and electronic correlations in van der Waals (vdW) materials offers a powerful toolkit for engineering light-matter interactions at the nanosca…
Massive Atomic Diversity: a compact universal dataset for atomistic machine learning
Arslan Mazitov, Sofiia Chorna, Guillaume Fraux +4
The development of machine-learning models for atomic-scale simulations has benefited tremendously from the large databases of materials and molecular properties computed in the pa…
Giant exciton binding energy in bulk CrCl3
Georgy Ermolaev, Tagir Mazitov, Anton Minnekhanov +20
Van der Waals (vdW) materials, with their unique combination of electronic, optical, and magnetic properties, are emerging as promising platforms for exploring excitonic phenomena.…
PET-MAD, a lightweight universal interatomic potential for advanced materials modeling
Arslan Mazitov, Filippo Bigi, Matthias Kellner +6
Machine-learning interatomic potentials (MLIPs) have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a fraction of…
Substrate-aware computational design of two-dimensional materials
Arslan Mazitov, Ivan Kruglov, Alexey V. Yanilkin +5
Two-dimensional materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generat…
Surface segregation in high-entropy alloys from alchemical machine learning
Arslan Mazitov, Maximilian A. Springer, Nataliya Lopanitsyna +3
High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, th…
Sr-Doped Molecular Hydrogen: Synthesis and Properties of SrH
Dmitrii V. Semenok, Wuhao Chen, Xiaoli Huang +9
Recently, several research groups announced reaching the point of metallization of hydrogen above 400 GPa. Following the mainstream of extensive investigations of compressed polyhy…
Grain boundaries in minerals: atomic structure, phase transitions, and effect on strength of polycrystals
Arslan B. Mazitov, Artem R. Oganov
Grain boundaries (GBs) and interfaces in polycrystalline materials are significant research subjects in the field of materials science. Despite a more than 50-year history of their…
Evolutionary algorithm for prediction of the atomic structure of two-dimensional materials on substrates
Arslan B. Mazitov, Artem R. Oganov
Today the study of two-dimensional (2D) materials has become one of the key objectives of materials science. Unlike their three-dimensional counterparts, 2D materials can simultane…
Crystal structure prediction at finite temperatures
Ivan A. Kruglov, Alexey V. Yanilkin, Yana Propad +1
Crystal structure prediction is a central problem of theoretical crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on…
Titanium-hydrogen interaction at megabar pressure
Arslan B. Mazitov, Artem R. Oganov, Alexey V. Yanilkin
The process of transport of metal particles () in gases is the subject of recent works in the field of nuclear energetics. We studied the process of dissolution of…