First-principles study of CuMnZ (Z = C, Si, Ge) half-heusler properties for thermoelectric and spintronics applications: exploring tunable functionalities
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OpenAlex topics: Heusler alloys: electronic and magnetic properties · Advanced Thermoelectric Materials and Devices · MXene and MAX Phase Materials
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References (38)
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1. A. Shukla et al., Investigation on Co-based half-Heusler alloy: A DFT approach. Materials Today: Proceedings, 202310.1016/j.matpr.2023.05.196 ↗
2. S. Saleem et al., DFT study of structural, electronic, magnetic, elastic, and thermoelectric properties of Ta-based half-Heusler alloys CsTaX (X = C, Si, and Ge) for spintronics and thermoelectric technologies. Comput. Theor. Chem. 1241, 114902 (2024)10.1016/j.comptc.2024.114902 ↗
3. N.O. Nenuwe, E. Omugbe, Electronic properties of half-Heusler compounds XCrSb (X = Fe, Ru, Os): potential applications as spintronics and high-performance thermoelectric materials. Curr. Appl. Phys. 49, 70–77 (2023)10.1016/j.cap.2023.02.013 ↗
4. M. Iftikhar et al., Computational determination of structural, electronic, magnetic and elastic properties of CsXB (X = Mg and Sr) do half-Heusler alloys as potential spintronic materials. Indian J. Phys. 98(2), 561–568 (2024)10.1007/s12648-023-02829-2 ↗
5. P. Sharma et al., Applications of half metallic ferromagnetic compounds of Heusler family. AIP Conf. Proc. 2800(1), (2023)10.1063/5.0163808 ↗
6. Y. Dhakshayani, G. Kalpana, Investigation of spin based transport properties of half metallic ferromagnet Tl2WX6 (X = Cl, Br and I) for spintronic and thermoelectric applications. Mater. Sci. Semiconduct. Process. 182, 108736 (2024)10.1016/j.mssp.2024.108736 ↗
7. J.N. Kahiu et al., Comprehensive study of ZrNiIn0.5Sb0.5 double half-heusler properties for thermoelectric and spintronics applications: intrinsic homogeneity optimization and extrinsic Sc doping effects (ACS Applied Energy Materials, 2025)10.1021/acsaem.4c03152 ↗
8. A. Nazir et al., High spin polarization and half-metallic ferromagnetism in novel Half–Heusler FeCrX (X = S, Se and Te) alloys using first-principles calculations. Solid State Commun. 397, 115803 (2025)10.1016/j.ssc.2024.115803 ↗
9. J.N. Kahiu, S.K. Kihoi, H.S. Lee, Improving the thermoelectric performance of Ti-doped NbFeSb by substitutional doping of the Sb atoms with the isoelectric and heavy Bi atoms. J. Mater. Chem. C 9(36), 12374–12387 (2021)10.1039/D1TC02896K ↗
10. H. Jeong et al., Origin of low thermal conductivity in Nb1-xTixFe1.02Sb half-Heusler thermoelectric materials. J. Eur. Ceram. Soc. 41(7), 4175–4181 (2021)10.1016/j.jeurceramsoc.2021.02.028 ↗
11. A. Page, P.F.P. Poudeu, C. Uher, A first-principles approach to half-Heusler thermoelectrics: accelerated prediction and understanding of material properties. J. Materiomics. 2(2), 104–113 (2016)10.1016/j.jmat.2016.04.006 ↗
12. F. Firdous et al., Magneto-electronic and optoelectronic attributes of half-Heusler VXPt (X = Br, Se) alloys: a first-principles study. J. Magn. Magn. Mater. 611, 172611 (2024)10.1016/j.jmmm.2024.172611 ↗
13. W. Li et al., Half-Heusler thermoelectrics: advances from materials fundamental to device engineering. Joule. 8(5), 1274–1311 (2024)10.1016/j.joule.2024.03.016 ↗
14. J. Chen et al., Fully epitaxial giant magnetoresistive devices with half-metallic Heusler alloy fabricated on poly-crystalline electrode using three-dimensional integration technology. Acta Mater. 200, 1038–1045 (2020)10.1016/j.actamat.2020.04.002 ↗
15. S.V. Faleev et al., Half-metallic full-heusler and half-heusler compounds with perpendicular magnetic anisotropy. Physica. Status. Solidi (b). 260(3), 2200531 (2023)10.1002/pssb.202200531 ↗
16. Y. Zhao et al., Exploring stable half-metallicity and magnetism of Cr-based double half-Heusler alloys and its high magnetoresistance ratio in magnetic tunnel junction. Mater. Sci. Semiconduct. Process. 178, 108415 (2024)10.1016/j.mssp.2024.108415 ↗
17. R. Gautier et al., Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds. Nat. Chem. 7(4), 308–316 (2015)10.1038/nchem.2207 ↗
18. A. Zakutayev et al., Theoretical prediction and experimental realization of new stable inorganic materials using the inverse design approach. J. Am. Chem. Soc. 135(27), 10048–10054 (2013)10.1021/ja311599g ↗
19. H. Zhu et al., Discovery of ZrCoBi based half Heuslers with high thermoelectric conversion efficiency. Nat. Commun. 9(1), 2497 (2018)10.1038/s41467-018-04958-3 ↗
20. H. Zhu et al., Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance. Nat. Commun. 10(1), 270 (2019)10.1038/s41467-018-08223-5 ↗
21. J. Li et al., Task incremental learning-driven Digital-Twin predictive modeling for customized metal forming product manufacturing process. Robot. Comput. Integr. Manuf. 85, 102647 (2024)10.1016/j.rcim.2023.102647 ↗
22. M. Azmat et al., Samarium-doped vanadium dioxide thin films to modulate the thermochromic properties for energy-saving smart windows. ACS Appl. Energy Mater. 7(9), 3776–3786 (2024)10.1021/acsaem.4c00131 ↗
23. J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865–3868 (1996)10.1103/PhysRevLett.77.3865 ↗
24. A.V. Krukau et al., influence of the exchange screening parameter on the performance of screened hybrid functionals. J. Chem. Phys. 125(22), 224106 (2006). https://doi.org/10.1063/1.240466310.1063/1.2404663 ↗
25. G.K.H. Madsen, D.J. Singh, BoltzTraP. A code for calculating band-structure dependent quantities. Comput. Phys. Commun. 175(1), 67–71 (2006)10.1016/j.cpc.2006.03.007 ↗
26. A. Nazir et al., A DFT exploration of the optoelectronic and thermoelectric features of a novel halide double perovskite A2YAuI6 (A = Rb, Cs) for solar cell and renewable energy applications. Mater. Adv. 5(10), 4262–4275 (2024)10.1039/D4MA00090K ↗
27. M. Azmat et al., Enhancing thermochromic properties for thermal regulation: a synergistic study of Er–W-codoped vanadium dioxide (VO2). ACS Appl. Energy Mater. 7(15), 6746–6756 (2024)10.1021/acsaem.4c01385 ↗
28. M.K. Naseem et al., Sustainable cathodic performances of VS4 in rechargeable magnesium batteries by cobalt substitution. ACS Appl. Mater. Interfaces. 16(32), 41996–42006 (2024)10.1021/acsami.4c03019 ↗
29. J.-W. Jiang, Phonon bandgap engineering of strained monolayer MoS2. Nanoscale. 6(14), 8326–8333 (2014)10.1039/c4nr00279b ↗
30. F. Mouhat, F.-X. Coudert, Necessary and sufficient elastic stability conditions in various crystal systems. Phys. Rev. B 90(22), 224104 (2014)10.1103/PhysRevB.90.224104 ↗
31. M. Shakil et al., Theoretical investigation of structural, magnetic and elastic properties of half Heusler LiCrZ (Z = P, As, Bi, Sb) alloys. Phys. B: Condens. Matter. 575, 411677 (2019)10.1016/j.physb.2019.411677 ↗
32. M. Ahmed et al., First-principles calculations to investigate structural, elastic, mechanical, electronic and optical characteristics of RbSrX3(X = Cl, Br). Chem. Phys. 581, 112260 (2024)10.1016/j.chemphys.2024.112260 ↗
33. X. Long et al., Meso-scale low-cycle fatigue damage of polycrystalline nickel-based alloy by crystal plasticity finite element method. Int. J. Fatigue. 175, 107778 (2023)10.1016/j.ijfatigue.2023.107778 ↗
34. M. Azmat et al., Role of 4f electrons and 3d-4f hybridization in metal-insulator transition in RE (La, Nd, Sm, Eu, Dy and Er)-doped vanadium dioxide for thermochromic applications. Ceram. Int. 50(7), 11119–11128 (2024)10.1016/j.ceramint.2024.01.013 ↗
35. D. Koch, M. Chaker, The origin of the thermochromic property changes in doped vanadium dioxide. ACS Appl. Mater. Interfaces. 14(20), 23928–23943 (2022)10.1021/acsami.2c02070 ↗
36. M. Azmat et al., A comparative study uncovering the different effect of Nb, Mo and W dopants on phase transition of vanadium dioxide. J. Phys. Chem. Solids. 180, 111439 (2023)10.1016/j.jpcs.2023.111439 ↗
37. S. Fujii, S. Ishida, S. Asano, High spin polarization of ferrimagnetic half-heusler compounds FeCrZ and MnYZ (Y = Mn, Cr; Z=IIIb, IVb, Vb Elements). J. Phys. Soc. Jpn. 79(12), 124702 (2010)10.1143/JPSJ.79.124702 ↗
38. E. Omugbe et al., Energy band gaps and novel thermoelectric properties of two-dimensional functionalized Yttrium carbides (MXenes). Phys. B: Condens. Matter. 639, 413922 (2022)10.1016/j.physb.2022.413922 ↗