Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Author "Heifets, Eugene"

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Thermodynamic stability of non-stoichiometric SrFeO 3-δ : a hybrid DFT study

Heifets, Eugene; Kotomin, Eugene A.; Bagaturyants, Alexander; Maier, Joahim (Royal Society of Chemistry, 2019)

SrFeO3-δ is mixed ionic-electronic conductor with complex magnetic structure which reveals also colossal magnetoresistance effect. This material and its solid solutions are attractive for various spintronic, catalytic and ...
Thermodynamic stability of stoichiometric BiFeO3 : hybrid DFT study

Heifets, Eugene; Kotomin, Eugene A.; Bagaturyants, A. A.; Maier, Joachim (Royal Society of Chemistry, 2017)

BiFeO3 perovskite attracts great attention due to its multiferroic properties and potential use as a parent material for Bi1-xSrxFeO3-δ and Bi1-xSrxFe1-yCoyO3-δ solid solutions in intermediate temperature cathodes of oxide ...
A Visual Representation for Accurate Local Basis Set Construction and Optimization: A Case Study of SrTiO3 with Hybrid DFT Functionals

Zvejnieks, Guntars; Rusevich, Leonid L.; Heifets, Eugene; Kotomin, Eugene; Gryaznov, Denis (MDPI, 2024)

The linear combination of atomic orbitals (LCAO) method is advantageous for calculating important bulk and surface properties of crystals and defects in/on them. Compared to plane wave calculations and contrary to common ...