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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
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
Original language description
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.
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)

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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