Structural, elastic, electronic, magnetic, optical, and thermoelectric properties of the diamond-like quaternary semiconductor CuMn2InSe4

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F20%3A00340842" target="_blank" >RIV/68407700:21220/20:00340842 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1007/s10948-019-05331-1" target="_blank" >https://doi.org/10.1007/s10948-019-05331-1</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s10948-019-05331-1" target="_blank" >10.1007/s10948-019-05331-1</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structural, elastic, electronic, magnetic, optical, and thermoelectric properties of the diamond-like quaternary semiconductor CuMn2InSe4

Popis výsledku v původním jazyce

A theoretical study of the structural, elastic, electronic, optical, magnetic, and thermoelectric properties of the newly synthetized diamond-like quaternary semiconductor CuMn2InSe4 was carried out in this paper. The calculated equilibrium structural parameters are in excellent agreement with available experimental data. The single-crystal and polycrystalline elastic moduli were predicted using energy strain technique. Electronic properties, including band energy dispersion, total and projected densities of states, and charge distribution map, were calculated and analyzed. Total and local magnetic moments were determined. Linear optical functions were predicted from the calculated band structure. We studied the chemical potential dependence of the thermoelectric parameters, including Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor. The maximum power factor and the corresponding chemical potential are estimated. The obtained results were compared with available ones.

Název v anglickém jazyce

Structural, elastic, electronic, magnetic, optical, and thermoelectric properties of the diamond-like quaternary semiconductor CuMn2InSe4

Popis výsledku anglicky

A theoretical study of the structural, elastic, electronic, optical, magnetic, and thermoelectric properties of the newly synthetized diamond-like quaternary semiconductor CuMn2InSe4 was carried out in this paper. The calculated equilibrium structural parameters are in excellent agreement with available experimental data. The single-crystal and polycrystalline elastic moduli were predicted using energy strain technique. Electronic properties, including band energy dispersion, total and projected densities of states, and charge distribution map, were calculated and analyzed. Total and local magnetic moments were determined. Linear optical functions were predicted from the calculated band structure. We studied the chemical potential dependence of the thermoelectric parameters, including Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor. The maximum power factor and the corresponding chemical potential are estimated. The obtained results were compared with available ones.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10306 - Optics (including laser optics and quantum optics)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

The Journal of Superconductivity and Novel Magnetism

ISSN

1557-1939

e-ISSN

1557-1947

Svazek periodika

33

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

12

Strana od-do

1091-1102

Kód UT WoS článku

000493269900001

EID výsledku v databázi Scopus

2-s2.0-85074699113