Structural, electronic and thermoelectric properties of topological semimetal lanthanum monopnicitide LaBi

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F20%3A00347513" target="_blank" >RIV/68407700:21220/20:00347513 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.physleta.2020.126789" target="_blank" >https://doi.org/10.1016/j.physleta.2020.126789</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.physleta.2020.126789" target="_blank" >10.1016/j.physleta.2020.126789</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structural, electronic and thermoelectric properties of topological semimetal lanthanum monopnicitide LaBi

Popis výsledku v původním jazyce

The structural, electronic and thermoelectric properties of LaBi have been studied using density functional theory (DFT) combined with semiclassical Boltzmann transport theory. The exchange and correlation (XC) effects have been treated using local density approximation (LDA) including spin-orbit coupling (SOC). In the present work, we have determined the topological character of LaBi, which is in agreement with available theoretical and experimental studies. The elastic constants such as Bulk modulus, Young modulus, Poisson's ratio and shear anisotropy factor have been calculated to check the mechanical stability. The thermoelectric transport parameters such as Seebeck coefficient, Power factor, electrical and thermal conductivity are calculated as a function of temperature and chemical potential. The values of power factor and lattice thermal conductivity are found to be 1.34 x 10(13) WK(-2 )m(-1) sec(-1) and 4.20 Wm(-1) K-1, respectively, at T =1000 K. The calculated value of figure of merit ZT is 0.42 at T =1000 K, suggesting that LaBi may be used as an effective thermoelectric material for high temperature applications.

Název v anglickém jazyce

Structural, electronic and thermoelectric properties of topological semimetal lanthanum monopnicitide LaBi

Popis výsledku anglicky

The structural, electronic and thermoelectric properties of LaBi have been studied using density functional theory (DFT) combined with semiclassical Boltzmann transport theory. The exchange and correlation (XC) effects have been treated using local density approximation (LDA) including spin-orbit coupling (SOC). In the present work, we have determined the topological character of LaBi, which is in agreement with available theoretical and experimental studies. The elastic constants such as Bulk modulus, Young modulus, Poisson's ratio and shear anisotropy factor have been calculated to check the mechanical stability. The thermoelectric transport parameters such as Seebeck coefficient, Power factor, electrical and thermal conductivity are calculated as a function of temperature and chemical potential. The values of power factor and lattice thermal conductivity are found to be 1.34 x 10(13) WK(-2 )m(-1) sec(-1) and 4.20 Wm(-1) K-1, respectively, at T =1000 K. The calculated value of figure of merit ZT is 0.42 at T =1000 K, suggesting that LaBi may be used as an effective thermoelectric material for high temperature applications.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20303 - Thermodynamics

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

Physics Letters A

ISSN

0375-9601

e-ISSN

1873-2429

Svazek periodika

384

Číslo periodika v rámci svazku

31

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

—

Kód UT WoS článku

000566829600002

EID výsledku v databázi Scopus

2-s2.0-85089414257