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Article
Open AccessClassical Density Functional Theory Approach to the Vibrational Properties and Lattice Specific Heat of a Quasi-One-Dimensional Antiferromagnet KFeSe2
We have performed ab initio calculations of vibrational properties of KFeSe2 compound utilizing density functional theory. Total and element specific phonon densities of states have been calculated within a direc...
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Article
On the Ab Initio DFT + U Calculations of the Physical Properties of a Compound with Strong Electron–Electron Correlations by the Case of KFeS2
The magnetic and electronic properties of quasi-one-dimensional iron chalcogenide compound KFeS2 have been calculated within two DFT + U approaches based on the simplified LSDA + U approach and rotationally invar...
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Article
Impact of Impurity Phases and Superstoichiometric Iron on the Critical Temperature of Iron Chalcogenides
The results of transport and magnetic measurements of iron chalcogenide crystals are analyzed taking into account the data of the chemical composition and impurity phases obtained by means of X-ray diffractome...
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Article
Femtosecond Optical and Magneto-Optical Spectroscopy Study of Magnetic and Electronic Inhomogeneities in a Pd0.94Fe0.06 Thin Film
The results of a femtosecond optical and magneto-optical spectroscopy study of a thin epitaxial film of a low-temperature magnetically soft Pd0.94Fe0.06 alloy on a ({dy001})-MgO substrate are reported. The photoi...
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Article
DFT and Mössbauer Spectroscopy Study of a FeTe0.5Se0.5 Single Crystal
The iron based superconductor FeSe0.5Te0.5 has been studied applying Mössbauer spectroscopy and ab initio density functional theory calculations of hyperfine parameters of iron nuclei. It has been shown that the ...
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Article
Observation of Persistent Currents in Finely Dispersed Pyrolytic Graphite
The trapped magnetic flux in the finely ground pyrolytic graphite sample annealed at 670 K in air has been observed. Flux trap** occurs on cooling of the sample from room temperature to 10 K in a magnetic fi...
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Article
Coherent X-ray diffraction imaging of nanoengineered polymeric capsules
For the first time, nanoengineered polymeric capsules and their architecture have been studied with coherent X-ray diffraction imaging technique. The use of coherent X-ray diffraction imaging technique allowed...