Structural, Thermoelectric, Electronic, and Magnetic Properties of Pristine Intermetallic Rare-Earth-Based XMn2Si2 (X=Dy, Er) Compounds
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11140%2F23%3A10469067" target="_blank" >RIV/00216208:11140/23:10469067 - isvavai.cz</a>
Alternative codes found
RIV/68407700:21220/23:00372294
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=a9TJOqaYCP" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=a9TJOqaYCP</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1149/2162-8777/acccaa" target="_blank" >10.1149/2162-8777/acccaa</a>
Alternative languages
Result language
angličtina
Original language name
Structural, Thermoelectric, Electronic, and Magnetic Properties of Pristine Intermetallic Rare-Earth-Based XMn2Si2 (X=Dy, Er) Compounds
Original language description
Detailed Structural, thermoelectric, electronic and magnetic properties of the ternary rare-Earth based XMn2Si2 (X=Dy, Er) Compounds, are investigated using the full-potential linearized augmented-plane wave (FP-LAPW) method with generalized gradient approximation (GGA+U) in ferromagnetic phase. The basic calculations of optimization are found with the support of (PBE-GGA) to realize theoretical consistency with existing experimental consequences, although for the enhancement of magneto-electronic part the (GGA+U) technique is employed. We have identified theoretically that the ferromagnetic is the most suitable phase among three studied phases for these compounds agree well with previous experimental works. The electronic band structure indicates that these compounds are metallic through both spin channels in the FM phase. A secure hybridization occurs between the elements Dy/Er-f and Mn-d states in the valence band and the Si-p state in the conduction band. The total magnetic moments verify that the rare-Earth based DyMn2Si2 ternary inter-metallic compound showcases stronger ferromagnetic behavior patterns than the ErMn2Si2 compound. We estimated the Seebeck coefficient S, electrical and thermal conductivities, and the ZT in this study over the temperature range of 0 to 800 K. The ErMn2Si2 is a viable contender for high-temperature applications in waste heat management because of its high ZT values in the high-temperature region in thermoelectric devices.
Czech name
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Czech description
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Classification
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
10402 - Inorganic and nuclear chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ECS Journal of Solid State Science and Technology
ISSN
2162-8769
e-ISSN
2162-8777
Volume of the periodical
12
Issue of the periodical within the volume
4
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
043012
UT code for WoS article
000975141300001
EID of the result in the Scopus database
2-s2.0-85153852278