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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

—

Návaznosti

O - Projekt operacniho programu

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

SOLID STATE SCIENCES

ISSN

1293-2558

e-ISSN

—

Svazek periodika

72

Číslo periodika v rámci svazku

OCT 2017

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

71-79

Kód UT WoS článku

000411471700012

EID výsledku v databázi Scopus

2-s2.0-85028010663