Electronic structure and magnetic properties of quaternary Heusler alloys CoRhMnZ (Z = Al, Ga, Ge and Si) via first-principle calculations

Benkabou, M.; Rached, H.; Abdellaoui, Abdelkader; Rached, D.; Khenata, R.; Elahmar, M.H.; Abidri, B.; Benkhettou, N.; Bin‐Omran, S.

doi:10.1016/j.jallcom.2015.05.273

Cited by 114 publications

(35 citation statements)

References 34 publications

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“…u . )CoYMnSi6.30−1.940.390.05T I 4.55CoZrMnSi5.96−2.231.140.82T I 0.00CoNbMnSi5.85−1.740.690.85T I 1.00CoMoMnSi5.84−1.90−0.210.67T II 2.33CoTcMnSi5.79−3.14−0.890.84T II 3.00CoRuMnSi5.79−2.70−1.380.85T II 4.00CoRhMnSi5.83 (5.84 49 )−2.82−1.460.81T II 5.00 (5.00 49 )CoPdMnSi5.90−2.06−0.670.51T II 4.90CoAgMnSi5.96−0.380.050.28T I 3.53CoYFeSi6.08−2.140.910.81T I 0.00CoZrFeSi5.96 (5.97 21 )−3.331.191.24T I 1.00 (1.00 21 )CoNbFeSi5.88−2.310.771.06T I 1.99CoMoFeSi5.84−1.42−0.050.39T II 2.83CoTcFeSi5.80−2.65−0.670.49T II 3.89CoRuFeSi5.78 (5.773 14 )−3.12−1.020.52T II 4.66 (4.80 14 )CoRhFeSi5.80−2.10−0.780.21T II 4.90CoPdFeSi5.86−1.48−0.230.06T II 4.00CoAgFeSi5.88−0.100.090.18T I 2.71The energy differences b...…”

Section: Resultsmentioning

confidence: 99%

New quaternary half-metallic ferromagnets with large Curie temperatures

Kundu

Ghosh

Banerjee

et al. 2017

Sci Rep

134

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New magnetic materials with high Curie temperatures for spintronic applications are perpetually sought for. In this paper, we present an ab initio study of the structural, electronic and magnetic properties of Quaternary Heusler compounds CoX′Y′Si where X′ is a transition metal with 4d electrons and Y′ is either Fe or Mn. We find five new half-metallic ferromagnets with spin polarisation nearly 100% with very high Curie temperatures. The variation of Curie temperatures as a function of valence electrons can be understood from the calculated inter-atomic exchange interaction parameters. We also identify a few other compounds, which could be potential half-metals with suitable application of pressure or with controlled doping. Our results reveal that the half-metallicity in these compounds is intricately related to the arrangements of the magnetic atoms in the Heusler lattice and hence, the interatomic exchange interactions between the moments. The trends in the atomic arrangements, total and local magnetic moments, interatomic magnetic exchange interactions and Curie temperatures are discussed with fundamental insights.

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Section: Resultsmentioning

confidence: 99%

New quaternary half-metallic ferromagnets with large Curie temperatures

Kundu

Ghosh

Banerjee

et al. 2017

Sci Rep

134

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“…[8][9][10][11][12] Among the reported half-metallic alloys, Heusler alloys are most attractive due to their high curie temperature (T C ) and their structure similarity to that of zinc blend and rock salt. 24 The alloys demonstrate halfmetallic character. 15,16 Based on chemical composition, Heusler alloys are grouped into three types: (a) full-Heusler with compositional formula of X 2 YZ where X and Y are transition metals and Z is sp element.…”

Section: Introductionmentioning

confidence: 99%

“…CoRhMnZ (Z = Ga, Sn, Sb) alloys along with hybrid alloy Co 0.5 Rh 1.5 MnSb were synthesized and investigated through experimental techniques and theoretical methods. 24 The alloys demonstrate halfmetallic character. CoRhMnSn was found to exhibits a high T C of 620 K among the synthesized alloys.…”

Section: Introductionmentioning

confidence: 99%

Exploration of highly correlated Co‐based quaternary Heusler alloys for spintronics and thermoelectric applications

Seh

Gupta

2019

Int J Energy Res

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Summary The half‐metallic character of new quaternary Heusler alloys CoXMnAs (X = Ru, Rh) is established along with their thermoelectric, mechanical, and thermodynamic properties. The optimization of energy suggests that alloys are stable in Y2‐type structure with a ferromagnetic character. The electronic band profile through generalized gradient approximation and modified Becke‐Johnson potential indicates the metallic character of alloys. However, with inclusion of Hubbard potential to generalized gradient approximation, the alloys depict half‐metallic character with semiconducting nature in spin‐down state. The alloys possess high magnetic moment, CoRuMnAs has 5 μB, whereas CoRhMnAs has 6 μB, following Slater‐Pauling rule MT = ZT − 24. The narrow band gap in spin‐down channel enhances the thermoelectric properties. The maximum value for thermopower (|S|) obtained is 44.3 and 53.44 μV/K for CoRuMnAs and CoRhMnAs, respectively. The variation of electrical conductivity, Seebeck coefficient, and figure of merit affirm increasing trend with temperature, which is a good indication of materials to be used in thermoelectric technology. The mechanical stability along with ductile nature of alloys is determined through elastic constants. Further, we have calculated thermodynamic properties and have established their dependence on temperature and pressure using quasi‐harmonic Debye model. The half‐metallic nature with efficient thermoelectric parameters strongly supports the possible application of alloys for spin devices and green energy generation.

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“…Berri et al [25][26][27] also predicted that CoFeTiSb, ZrFeTiAl, ZrFeTiSi, ZrFeTiGe, ZrNiTiAl, ZrCoTiSi, ZrCoTiGe, ZrCoTiGa, and ZrCoTiAl quaternary Heusler compounds were HM ferromagnets. Recently, Benkabou et al [28] showed that CoRhMnGe and CoRhMnSi were HM ferromagnets, while CoRhMnAl and CoRhMnGa were nearly HM alloys.…”

Section: Introductionmentioning

confidence: 99%