Predictive Study of the Rare Earth Double Perovskite Oxide Ba2ErReO6 and the Influence of the Hubbard Parameter U on its Half-Metallicity

S Haid, M Matougui, S Benatmane… - … of Superconductivity and …, 2021 - Springer
In this paper, we have studied and carried out a theoretical calculation using the full-
potential linearized augmented plane-wave method (FP-LAPW), based on density functional …

Spin state crossover in

NV Kazak, MS Platunov, YV Knyazev, MS Molokeev… - Physical Review B, 2021 - APS
We have investigated the spin and oxidation states of Co in Co 3 BO 5 using x-ray magnetic
circular dichroism (XMCD) and dc magnetic susceptibility measurements. At low …

Contribution from optically excited many-electron states to the superexchange interaction in Mott-Hubbard insulators

VA Gavrichkov, SI Polukeev, SG Ovchinnikov - Physical Review B, 2017 - APS
We investigated the effects of excited many-electron states in the optical control of the
magnetic state in undoped Mott-Hubbard insulator. To derive the spin Hamiltonian in …

Giant reversible magnetocaloric effect in antiferromagnetic rare-earth cobaltite GdCoO3

QY Dong, KY Hou, XQ Zhang, L Su, LC Wang… - Journal of Applied …, 2020 - pubs.aip.org
We have investigated the magnetic properties and magnetocaloric effects in polycrystalline
GdCoO 3 with a low-spin state of Co 3+ ion by magnetization and heat capacity …

Thermoelectric properties of the SmCoO3 and NdCoO3 cobalt oxides

VA Dudnikov, AS Fedorov, YS Orlov, LA Solovyov… - Ceramics …, 2020 - Elsevier
The thermoelectric properties of the NdCoO 3 and SmCoO 3 rare-earth cobalt oxides with a
perovskite structure have been investigated in a wide temperature range. It is shown that, in …

Bond-valence parameterization for the accurate description of DFT energetics

RJ Morelock, ZJL Bare… - Journal of Chemical Theory …, 2022 - ACS Publications
We report a bond-valence method (BVM) parameterization framework that captures density
functional theory (DFT)-computed relative stabilities using the BVM global instability index …

First principle study of structural, electronic, magnetic, optical and thermal properties of chalcogenides XFeSe2 (X= Li, Na and K) half metallic compounds

A Azam, N Muhammad, G Murtaza, N Jafar… - Physica …, 2022 - iopscience.iop.org
Half-metallic ferromagnets (HMF) are one of the most essential materials for spintronics and
other energy applications. The electronic, magnetic, optical and transport properties of …

Crystal structure and thermoelectric properties of mechanically activated LaCoO3

VA Dudnikov, YS Orlov, LA Solovyov… - Journal of the Taiwan …, 2024 - Elsevier
Background: Crystal structure of rare-earth LaCoO 3 cobalt oxide subjected to high energy
mechanical activation has been studied. In the temperature range of 300–800 K, the …

Ab initio study of the magnetic, optical and electronic properties of spinel Co3O4 within DFT and GW approaches

VS Zhandun, A Nemtsev - Journal of Magnetism and Magnetic Materials, 2020 - Elsevier
The spinel cobalt oxide Co 3 O 4 is an antiferromagnetic semiconductor containing two non-
equivalent Co 2+ and Co 3+ cobalt ions with different local environments and different …

Fluctuations of the Multiplicity of Co3+ Ions and Softening of the Phonon Spectrum of Rare-Earth Cobalt Oxides

YS Orlov, VA Dudnikov, AE Sokolov, TM Ovchinnikova… - JETP Letters, 2022 - Springer
An unconventional temperature dependence of infrared absorption spectra of rare-earth
cobalt oxides LaCoO3 and GdCoO3 has been studied experimentally and theoretically in …