Insight into the electronic structure, magnetic, and thermoelectric properties of transition metal pnictides KCr2L2 (K= Ca, Sr; L = P, As): As substitute source for renewing energy

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F23%3A00362298" target="_blank" >RIV/68407700:21220/23:00362298 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.physb.2022.414470" target="_blank" >https://doi.org/10.1016/j.physb.2022.414470</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.physb.2022.414470" target="_blank" >10.1016/j.physb.2022.414470</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Insight into the electronic structure, magnetic, and thermoelectric properties of transition metal pnictides KCr2L2 (K= Ca, Sr; L = P, As): As substitute source for renewing energy

Popis výsledku v původním jazyce

In this study, we have investigated the electronic structure, magnetic and thermoelectric properties of the antiferromagnetic (A-AFM) phase for ternary KCr2L2 (K= Ca, Sr; L = P, As) compounds using the framework of fullpotential augmented plane wave method within the generalized gradient (PBE-GGA) approximations. We determined that the presence of the A-AFM phase is more favorable among the possible spin phases at their relaxed lattice parameters. Based on the stable phase, we found that both Cr atoms are well modulated in AFM phase. Furthermore, we have investigated the thermoelectric properties for all investigated compounds from 50 K to 800 K. Our calculations suggest the SrCr2As2 and SrCr2P2 compound can obtain high figure of merit values similar to 1 with optimized carrier concentration at lower temperature, indicating the strontium based compounds are promising candidate for low-temperature thermoelectric device. In all, our calculations discover the novel ternary KCr2L2 (K= Ca, Sr; L = P, As) compounds with promising physical properties for potential spintronics and magnetic application.

Název v anglickém jazyce

Insight into the electronic structure, magnetic, and thermoelectric properties of transition metal pnictides KCr2L2 (K= Ca, Sr; L = P, As): As substitute source for renewing energy

Popis výsledku anglicky

In this study, we have investigated the electronic structure, magnetic and thermoelectric properties of the antiferromagnetic (A-AFM) phase for ternary KCr2L2 (K= Ca, Sr; L = P, As) compounds using the framework of fullpotential augmented plane wave method within the generalized gradient (PBE-GGA) approximations. We determined that the presence of the A-AFM phase is more favorable among the possible spin phases at their relaxed lattice parameters. Based on the stable phase, we found that both Cr atoms are well modulated in AFM phase. Furthermore, we have investigated the thermoelectric properties for all investigated compounds from 50 K to 800 K. Our calculations suggest the SrCr2As2 and SrCr2P2 compound can obtain high figure of merit values similar to 1 with optimized carrier concentration at lower temperature, indicating the strontium based compounds are promising candidate for low-temperature thermoelectric device. In all, our calculations discover the novel ternary KCr2L2 (K= Ca, Sr; L = P, As) compounds with promising physical properties for potential spintronics and magnetic application.

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

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

PHYSICA B-CONDENSED MATTER

ISSN

0921-4526

e-ISSN

1873-2135

Svazek periodika

649

Číslo periodika v rámci svazku

414470

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

—

Kód UT WoS článku

000891904300006

EID výsledku v databázi Scopus

2-s2.0-85141287525