The half-metallic ferromagnetic and thermoelectric responses of the potential thermo-spintronic compounds CrTiRhZ (Z: Al or Si) QHA
We employed the full-potential linearized augmented plane wave (FP-LAPW) approach to estimate the stability, magneto-electronic, and thermoelectric properties of CrTiRhZ (Z: Al, Si) quaternary Heusler alloys (QHAs) using different exchange–correlation approximations, namely Generalized Gradient Appr...
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| Published in | Indian journal of physics Vol. 98; no. 5; pp. 1645 - 1654 |
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| Main Authors | , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
New Delhi
Springer India
01.05.2024
Springer Nature B.V |
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| Abstract | We employed the full-potential linearized augmented plane wave (FP-LAPW) approach to estimate the stability, magneto-electronic, and thermoelectric properties of CrTiRhZ (Z: Al, Si) quaternary Heusler alloys (QHAs) using different exchange–correlation approximations, namely Generalized Gradient Approximation (GGA) and Modified Becke-Johnson (GGA-mBJ), to improve the results. Structural and phonon dispersion calculations both confirm that the mentioned QHAs stabilize in a cubic structure within the type-I phase. Elastic data indicate that QHAs are mechanically stable and inherently ductile. We also described the half-metallic ferromagnetic character of the proposed QHAs, confirming it through their integer total magnetic moment and electronic structures. The thermoelectric properties of QHAs were calculated and discussed based on various parameters, including the Seebeck coefficients, power factor, and figure of merit. Finally, the results suggest the potential utility of these QHAs in thermo-spintronic applications. |
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| AbstractList | We employed the full-potential linearized augmented plane wave (FP-LAPW) approach to estimate the stability, magneto-electronic, and thermoelectric properties of CrTiRhZ (Z: Al, Si) quaternary Heusler alloys (QHAs) using different exchange–correlation approximations, namely Generalized Gradient Approximation (GGA) and Modified Becke-Johnson (GGA-mBJ), to improve the results. Structural and phonon dispersion calculations both confirm that the mentioned QHAs stabilize in a cubic structure within the type-I phase. Elastic data indicate that QHAs are mechanically stable and inherently ductile. We also described the half-metallic ferromagnetic character of the proposed QHAs, confirming it through their integer total magnetic moment and electronic structures. The thermoelectric properties of QHAs were calculated and discussed based on various parameters, including the Seebeck coefficients, power factor, and figure of merit. Finally, the results suggest the potential utility of these QHAs in thermo-spintronic applications. |
| Author | Rached, H. Caid, M. Rached, Y. Ait Belkacem, A. A. Boumia, L. Merabet, M. Rached, D. Benalia, S. |
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| Cites_doi | 10.1039/C5RA12897H 10.1016/j.jallcom.2017.10.139 10.1039/C6RA10468A 10.1103/PhysRevLett.102.226401 10.1073/pnas.30.9.244 10.1016/j.jallcom.2012.11.077 10.3389/fphys.2019.00096 10.1063/1.5143061 10.1103/PhysRev.136.B864 10.1016/j.jallcom.2012.03.005 10.1016/j.matchemphys.2021.124712 10.1016/j.cpc.2006.03.007 10.1016/j.jallcom.2016.03.075 10.3390/ma15093128 10.1007/s10948-020-05621-z 10.1119/1.1934059 10.1103/PhysRevB.39.4828 10.1016/j.intermet.2011.03.026 10.1016/j.joule.2019.04.003 10.1016/j.cocom.2022.e00730 10.1007/s10948-021-06131-2 10.1103/PhysRevB.85.155109 10.1016/j.comphy.2003.12.001 10.1103/PhysRevLett.77.3865 10.1002/qua.26875 10.1038/nmat2804 10.1007/s10948-017-4280-5 10.1016/j.jmmm.2023.170421 10.1016/j.cossms.2006.11.006 10.1103/RevModPhys.73.515 10.1103/PhysRevLett.50.2024 10.1016/S0009-2614(02)01401-X 10.1515/msp-2016-0011 10.1088/0953-8984/14/11/301 10.1016/j.jmmm.2013.10.044 |
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| SubjectTerms | Aluminum Approximation Astrophysics and Astroparticles Ferromagnetism Figure of merit Heusler alloys Magnetic moments Magnetic properties Mathematical analysis Original Paper Physics Physics and Astronomy Plane waves Power factor Seebeck effect Silicon Thermoelectricity |
| Title | The half-metallic ferromagnetic and thermoelectric responses of the potential thermo-spintronic compounds CrTiRhZ (Z: Al or Si) QHA |
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