99 citations · 189 across the 8 of their papers we have counts for
8 papers
Phase transitions in KNbO3: symmetry analysis and first principles calculations
R. A. Evarestov, Yu. E. Kitaev, S. S. Novikov
Group theoretical aspects of the three temperature-dependent and temperature-reversible experimentally observed phase transitions in the KNbO3 crystal (cubic-tetragonal, tetragonal…
Quantum chemical study of the influence of torsional deformation on the properties of chiral WXY (X, Y = S, Se) Janus-nanotubes
Ilia Mikhailov, Anton Domnin, Robert Evarestov
This work sheds light on the electronic band properties of chiral WSSe Janus nanotubes from the quantum mechanical perspective. Line groups theory developed by Damnjanovich was use…
Topological analysis of chemical bonding in the layered FePSe3 upon pressure-induced phase transitions
Robert A. Evarestov, Alexei Kuzmin
Two pressure-induced phase transitions have been theoretically studied in the layered iron phosphorus triselenide (FePSe3). Topological analysis of chemical bonding in FePSe3 has b…
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations
R. A. Evarestov, A. Kuzmin
Pressure-induced insulator-to-metal transition (IMT) has been studied in the van der Waals compound iron thiophosphate (FePS3) using first-principles calculations within the period…
Oxygen vacancy formation energies in Sr-doped complex perovskites: ab initio thermodynamic study
Denis Gryaznov, Mike W. Finnis, Robert Evarestov +1
La1-xSrxCo0.25Fe0.75O3-delta is known as one of the best cathode materials for permeation membranes and solid oxide fuel cells. Optimization of its chemical composition is a challe…
First principles calculations of oxygen adsorption on the UN (001) surface
Yuri F. Zhukovskii, Dmitry Bocharov, Eugene Kotomin +2
Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air compone…