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cond-mat.mtrl-sci2020★ 5 cited
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…
cond-mat.mtrl-sci2020
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…
cond-mat.mtrl-sci2012
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…