DFT study of optoelectronic and magnetic properties of iron-containing diamond-like materials Ag2FeSiS4, Li2FeSnS4, and Li2FeGeS4

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F17%3A43932489" target="_blank" >RIV/49777513:23640/17:43932489 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.solidstatesciences.2017.08.004" target="_blank" >http://dx.doi.org/10.1016/j.solidstatesciences.2017.08.004</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.solidstatesciences.2017.08.004" target="_blank" >10.1016/j.solidstatesciences.2017.08.004</a>

Result language
angličtina
Original language name
DFT study of optoelectronic and magnetic properties of iron-containing diamond-like materials Ag2FeSiS4, Li2FeSnS4, and Li2FeGeS4
Original language description
Ag2FeSiS4, Li2FeSnS4, and Li2FeGeS4 have been studied by first-principles calculations within density functional theory (DFT) added to the Coulomb energy (U Hubbard term) to treat the strong correlation of Fe 3d electrons. All three materials have shown that their conduction band minimum (CBM) and valence band maximum (VBM) were situated at G point, indicating a direct band gap of 1.99 and 2.26 eV, 2.24 eV for Ag2FeSiS4, Li2FeSnS4, and Li2FeGeS4 respectively. The lower part of the valence band was dominated by S-s orbitals while the mid part were contributed mostly by Sn/Ge-s and Ag-d states. Hence, the VBM and CBM were mainly due to Fe-d states. The bonding characterization have shown a strong covalent bonding between the Fe-S, Ge-S, Sn-S, Ag-S and Si-S atoms. The imaginary part of the dielectric constant have revealed that the first optical critical point energy occurred at 1.2 eV for Ag2FeSiS4, and at 2.0 eV for Li2FeSnS4, and Li2FeGeS4 compounds leading them to absorb less of visible spectrum. The existence of iron in the composition of these compounds have induced magnetic properties that we explored by the calculation of the magnetic moment and spin-densities maps.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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