First principles study of structural, elastic, electronic, magnetic and thermoelectric properties of ZrRhYZ (Y = Hf, La; Z = Al, Ga, In) quaternary Heusler alloys

The structural, mechanical, electronic structure, magnetic, and thermoelectric properties of ZrRhYZ (Y = Hf, La; Z = Al, Ga, In) quaternary Heusler alloys at normal pressure are studied using first-principles calculations employing density functional theory. The predicted mechanical properties of th...

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Bibliographic Details
Published in:European physical journal plus 2022-10, Vol.137 (10), p.1159, Article 1159
Main Authors: Meenakshi, R., Srinivasan, R. Aram Senthil, Amudhavalli, A., RajeswaraPalanichamy, R., Iyakutti, K.
Format: Article
Language:English
Subjects:
Alloys
Applied and Technical Physics
Atomic
Complex Systems
Condensed Matter Physics
Crystal structure
Density functional theory
Electrical resistivity
Electronic structure
Energy
Ferromagnetism
First principles
Heusler alloys
Magnetic moments
Magnetic properties
Mathematical analysis
Mathematical and Computational Physics
Mechanical properties
Molecular
Optical and Plasma Physics
Optimization
Physics
Physics and Astronomy
Power factor
Principles
Regular Article
Room temperature
Seebeck effect
Semiconductors
Theoretical
Thermal conductivity
Thermoelectricity
Transport theory
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Summary:The structural, mechanical, electronic structure, magnetic, and thermoelectric properties of ZrRhYZ (Y = Hf, La; Z = Al, Ga, In) quaternary Heusler alloys at normal pressure are studied using first-principles calculations employing density functional theory. The predicted mechanical properties of these alloys show that they are mechanically stable. At normal pressure, the electronic structure of ZrRhYZ (Y = Hf, La; Z = Al, Ga, In) quaternary Heusler alloys suggests that they are half-metallic ferromagnets. In the LiMgPdSn type crystal structure, the alloys ZrRhYZ (Y = Hf, La; Z = Al, Ga, In) have total magnetic moments of 2 μB and 1 μB, respectively, and follow the Slater–Pauling 18-electron-rule. The Seebeck coefficients, electrical conductivity, thermal conductivity, and power factor are calculated using the Boltzmann transport theory at room temperature to understand their thermoelectric properties better.
ISSN:2190-5444
2190-5444
DOI:10.1140/epjp/s13360-022-03388-x