17 citations · 71 across the 12 of their papers we have counts for
5 papers · 1 filter
The New High-entropy Compound RhMnFeCoGe4 with Cubic Non-centrosymmetric B20 Structure
V. A. Sidorov, V. N. Krasnorussky, A. V. Bokov +8
A novel high-entropy compound, RhMnFeCoGe, with a cubic non-centrosymmetric B20 struc- ture, has been synthesized under conditions of high pressure and temperature. The electri…
Adaptive fine-tuning of foundation models for crystal structure prediction: Discovery of high-pressure phases in the CaFeNi system
N. M. Chtchelkatchev, M. V. Magnitskaya, R. E. Ryltsev
The prediction of crystal structures is a key challenge in chemistry and materials science, but evolutionary crystal structure prediction (CSP) remains computationally expensive be…
Local structure, thermodynamics, and melting curve of boron phosphide at high pressures by deep learning-driven ab initio simulations
N. M. Chtchelkatchev, R. E. Ryltsev, M. V. Magnitskaya +4
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high…
Electron and phonon properties of noncentrosymmetric RhGe from ab initio calculations
Maria Magnitskaya, Nikolay Chtchelkatchev, Anatoly Tsvyashchenko +4
Band structure, Fermi surface, and phonon dispersions of noncentrosymmetric B20-type RhGe are calculated ab initio for the first time and their evolution with increasing pressure i…
Electric field gradients in MgB synthesized at high pressure: Cd TDPAC study and ab initio calculation
A. V. Tsvyashchenko, L. N. Fomicheva, M. V. Magnitskaya +14
We report the high-pressure synthesis of novel superconductor MgB and some related compounds. The superconducting transition temperature of our samples of MgB is equal to 3…