Study of the structural, mechanical, electronic and magnetic properties of quaternary YFeCrX (X = Al, Ga, In, Si, Ge, Sn, P, As, Sb) Heusler alloys

Rasul, Muhammad Nasir; Javed, Anam; Khan, Muhammad Azhar; Hussain, Altaf

doi:10.1016/j.jmmm.2018.12.051

Cited by 22 publications

(12 citation statements)

References 40 publications

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“…The Fe-Y compounds are studied to resolve the differences observed in the literature [24,25] and to determine the electronic and magnetic properties of some compounds. From the spin-resolved DOS presented in figure 3, it is clear that FeCrYZ (Z=Al, Ga, In, Sb) compounds exhibit half-metallic character as there is a gap in the minority spin channel and typical metallic character can be observed in the spin-up channel.…”

Section: Results On the Fe-y Compoundsmentioning

confidence: 99%

“…Lately, magnetic semiconducting behavior and half-metallicity have been predicted in FeRu-based quaternary Heusler alloys [21]. The Heusler alloys with rare-transition metal atoms such as Ru [22], Rh [23], Y [24,25] have found a place in recent literature. Very recently, the study of few Fe-based compounds has appeared in literature [26] but preliminary convex hull distance screening of these compounds in Open Quantum Material Database (OQMD) [27] [28] shows that the value is greater than 0.20 eV/atom for the three compounds among four and hence further investigation is needed to establish the thermodynamic stability.…”

Section: Introductionmentioning

confidence: 99%

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Prediction of half-metallicity and spin-gapless semiconducting behavior in the new series of FeCr-based quaternary Heusler alloys: an ab initio study

Dhakal,

Nepal,

Galanakis

et al. 2021

Preprint

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This paper presents a detailed investigation of FeCr-based quaternary Heusler alloys. By using ultrasoft pseudopotential, electronic and magnetic properties of the compounds are studied within the framework of Density Functional Theory (DFT) by using the Quantum Espresso package. The thermodynamic, mechanical, and dynamical stability of the compounds is established through the comprehensive study of different mechanical parameters and phonon dispersion curves. The meticulous study of elastic parameters such as bulk, Young's, shear moduli, etc. is done to understand different mechanical properties. The FeCr-based compounds containing also Yttrium are studied to redress the contradictory electronic and magnetic properties observed in the literature. The interesting properties like half-metallicity and spin-gapless semiconducting (SGS) behavior are realized in the compounds under study.

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Section: Results On the Fe-y Compoundsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Prediction of half-metallicity and spin-gapless semiconducting behavior in the new series of FeCr-based quaternary Heusler alloys: an ab initio study

Dhakal,

Nepal,

Galanakis

et al. 2021

Preprint

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“…On the other hand, the equiatomic quaternary Heusler alloy YFeCrGa crystallizes in the cubic structure under the space group F43m (no. 216) (Rasul et al , 2018; Singh et al , 2013; Gao et al , 2015c). In our calculations, the Wyckoff positions of different elements in the YFeCrGa alloy are chosen as follows: Y (4d), Fe (4a), Cr (4b) and X (4c) (Rasool et al , 2015, 2016).…”

Section: The Theoretical Model Of the Heusler Alloys: Y2crga And Yfecrgamentioning

confidence: 99%

“…Recent works have been carried out to investigate the magnetic properties of the studied alloys. In fact, Table 1 summarizes the total and partial magnetic moments of the full-Heusler alloy Y 2 CrGa (Kang and Zhang, 2017) and the quaternary Heusler alloy YFeCrGa (Rasul et al , 2018). In addition, the magnetization values given in Table 1, found in the literature, are compared to our results using the Slater–Pauling rules.…”

Section: Hamiltonians Models Of the Heusler Alloys: Y2crga And Yfecrgamentioning

confidence: 99%

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A Monte Carlo study of the yttrium-based Heusler alloys: Y₂CrGa and YFeCrGa

Idrissi

Ziti

Labrim

et al. 2020

MMMS

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PurposeIn this paper, using Monte Carlo simulations (MCSs) under the metropolis algorithm, the authors study the magnetic properties of the yttrium-based Heusler alloys: Y2CrGa and YFeCrGa. In the first step, the authors elaborate and discuss the ground-state phase diagrams of the more stable configurations. It is worth to note that the full-Heusler alloy Y2CrGa contains only one magnetic atom (Cr), while the quaternary Heusler alloy YFeCrGa has two magnetic atoms (Cr and Fe). This leads to modeling of the compound Y2CrGa by a Hamiltonian containing only one magnetic spin moment (S = 2), while the quaternary Heusler alloy YFeCrGa is modeled by a Hamiltonian containing two magnetic spin moments (Q = 5/2 and s = 2). The results of the study reveal that the critical temperature increases when increasing the reduced crystal field for the two studied compounds. To complete this study, the authors elaborated the hysteresis cycles of the two yttrium-based Heusler alloys: Y2CrGa and YFeCrGa.Design/methodology/approachIn this paper, the authors study the magnetic properties and the critical behavior of the yttrium-based Heusler alloys, Y2CrGa and YFeCrGa, using MCSs under the metropolis algorithm. In the first step, the authors elaborate and discuss the ground-state phase diagrams of the more stable configurations for the both structures at null temperature (T = 0). On the other hand, for non-null temperature (T ≠ 0), the authors investigate the critical behavior of these two yttrium-based Heusler alloys: Y2CrGa and YFeCrGa. It is worth to note that the full-Heusler alloy Y2CrGa contains only one magnetic atom (Cr), while the quaternary Heusler alloy YFeCrGa has two magnetic atoms (Cr and Fe). Hence, the compound Y2CrGa can be modeled by a Hamiltonian containing only one magnetic spin moment (S = 2), while the quaternary Heusler alloy YFeCrGa is modeled by a Hamiltonian containing two magnetic spin moments (Q = 5/2 and s = 2). Moreover, the results of the study reveal that the critical temperature increases when increasing the reduced crystal field for the two studied compounds. To complete this study, the authors elaborated the hysteresis cycles of the two yttrium-based Heusler alloys: Y2CrGa and YFeCrGa.FindingsThe authors elaborate the ground-state phase diagrams of the more stable configurations. It is worth to note that the full-Heusler alloy Y2CrGa contains only one magnetic atom (Cr), while the quaternary Heusler alloy YFeCrGa has two magnetic atoms (Cr and Fe). This leads to modeling of the compound Y2CrGa by a Hamiltonian containing only one magnetic spin moment (S = 2), while the quaternary Heusler alloy YFeCrGa is modeled by a Hamiltonian containing two magnetic spin moments (Q = 5/2 and s = 2). The results of the study reveal that the critical temperature increases when increasing the reduced crystal field for the two studied compounds. To complete this study, the authors elaborated the hysteresis cycles of the two yttrium-based Heusler alloys: Y2CrGa and YFeCrGa.Research limitations/implicationsThe authors elaborate the ground-state phase diagrams of the more stable configurations. It is worth to note that the full-Heusler alloy Y2CrGa contains only one magnetic atom (Cr), while the quaternary Heusler alloy YFeCrGa has two magnetic atoms (Cr and Fe). This leads to modeling of the compound Y2CrGa by a Hamiltonian containing only one magnetic spin moment (S = 2), while the quaternary Heusler alloy YFeCrGa is modeled by a Hamiltonian containing two magnetic spin moments (Q = 5/2 and s = 2). The results of the study reveal that the critical temperature increases when increasing the reduced crystal field for the two studied compounds. To complete this study, the authors elaborated the hysteresis cycles of the two yttrium-based Heusler alloys: Y2CrGa and YFeCrGa.Practical implicationsThe authors elaborate the ground-state phase diagrams of the more stable configurations. It is worth to note that the full-Heusler alloy Y2CrGa contains only one magnetic atom (Cr), while the quaternary Heusler alloy YFeCrGa has two magnetic atoms (Cr and Fe). This leads to modeling of the compound Y2CrGa by a Hamiltonian containing only one magnetic spin moment (S = 2), while the quaternary Heusler alloy YFeCrGa is modeled by a Hamiltonian containing two magnetic spin moments (Q = 5/2 and s = 2). The results of the study reveal that the critical temperature increases when increasing the reduced crystal field for the two studied compounds. To complete this study, the authors elaborated the hysteresis cycles of the two yttrium-based Heusler alloys: Y2CrGa and YFeCrGa.Social implicationsThe authors elaborate the ground-state phase diagrams of the more stable configurations. It is worth to note that the full-Heusler alloy Y2CrGa contains only one magnetic atom (Cr), while the quaternary Heusler alloy YFeCrGa has two magnetic atoms (Cr and Fe). This leads to modeling of the compound Y2CrGa by a Hamiltonian containing only one magnetic spin moment (S = 2), while the quaternary Heusler alloy YFeCrGa is modeled by a Hamiltonian containing two magnetic spin moments (Q = 5/2 and s = 2). The results of the study reveal that the critical temperature increases when increasing the reduced crystal field for the two studied compounds. To complete this study, the authors elaborated the hysteresis cycles of the two yttrium-based Heusler alloys: Y2CrGa and YFeCrGa.Originality/valueThe authors elaborate the ground-state phase diagrams of the more stable configurations. It is worth to note that the full-Heusler alloy Y2CrGa contains only one magnetic atom (Cr), while the quaternary Heusler alloy YFeCrGa has two magnetic atoms (Cr and Fe). This leads to modeling of the compound Y2CrGa by a Hamiltonian containing only one magnetic spin moment (S = 2), while the quaternary Heusler alloy YFeCrGa is modeled by a Hamiltonian containing two magnetic spin moments (Q = 5/2 and s = 2). The results of the study reveal that the critical temperature increases when increasing the reduced crystal field for the two studied compounds. To complete this study, the authors elaborated the hysteresis cycles of the two yttrium-based Heusler alloys: Y2CrGa and YFeCrGa.

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The Structural, Electronic, Magnetic, Thermodynamic, and Mechanical Properties of Quaternary Heusler Alloys TiHfIrZ (Z = Al, Ga, In)

Zhou

Zhang

Wei

et al. 2020

J Supercond Nov Magn

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Study of the structural, mechanical, electronic and magnetic properties of quaternary YFeCrX (X = Al, Ga, In, Si, Ge, Sn, P, As, Sb) Heusler alloys

Cited by 22 publications

References 40 publications

Prediction of half-metallicity and spin-gapless semiconducting behavior in the new series of FeCr-based quaternary Heusler alloys: an ab initio study

Prediction of half-metallicity and spin-gapless semiconducting behavior in the new series of FeCr-based quaternary Heusler alloys: an ab initio study

A Monte Carlo study of the yttrium-based Heusler alloys: Y₂CrGa and YFeCrGa

The Structural, Electronic, Magnetic, Thermodynamic, and Mechanical Properties of Quaternary Heusler Alloys TiHfIrZ (Z = Al, Ga, In)

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Study of the structural, mechanical, electronic and magnetic properties of quaternary YFeCrX (X = Al, Ga, In, Si, Ge, Sn, P, As, Sb) Heusler alloys

Cited by 22 publications

References 40 publications

Prediction of half-metallicity and spin-gapless semiconducting behavior in the new series of FeCr-based quaternary Heusler alloys: an ab initio study

Prediction of half-metallicity and spin-gapless semiconducting behavior in the new series of FeCr-based quaternary Heusler alloys: an ab initio study

A Monte Carlo study of the yttrium-based Heusler alloys: Y2CrGa and YFeCrGa

The Structural, Electronic, Magnetic, Thermodynamic, and Mechanical Properties of Quaternary Heusler Alloys TiHfIrZ (Z = Al, Ga, In)

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Study of the structural, mechanical, electronic and magnetic properties of quaternary YFeCrX (X = Al, Ga, In, Si, Ge, Sn, P, As, Sb) Heusler alloys

A Monte Carlo study of the yttrium-based Heusler alloys: Y₂CrGa and YFeCrGa