Study of the structural, electronic and magnetic properties of ScFeCrT (T=Si, Ge) Heusler alloys by first principles approach

Rasool, M. Nasir; Hussain, Altaf; Javed, Anam; Khan, Muhammad Azhar

doi:10.1016/j.jmmm.2016.11.110

Cited by 25 publications

(9 citation statements)

References 21 publications

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“…Several theoretical investigations have been carried out on the class of rare-earth-element based EQH HMMs [ 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 ]. For example, several authors [ 23 , 27 ] have shown that the ScFeCrT (T = Si, Ge), LuCoCrZ (Z = Si, Ge), and YCoCrZ (Z = Si, Al, Ge, Ga) Heusler compounds are half-metallic in nature. This group of half-metallic Heusler compounds has attracted increasing attention due to its large spin-flip band gaps (even larger than 0.4 eV).…”

Section: Introductionmentioning

confidence: 99%

Electronic, Magnetic, Half-Metallic, and Mechanical Properties of a New Equiatomic Quaternary Heusler Compound YRhTiGe: A First-Principles Study

Han

et al. 2018

Materials

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We apply First-principles theory to study the electronic structure as well as the magnetic and mechanical characteristics of YRhTiGe, a newly-designed Y-based quaternary equiatomic Heusler compound. This compound is half-metallic in nature with a ferromagnetic ground state. The total magnetic moment of YRhTiGe is 2 μB and it obeys the Slater-Pauling rule, Mt = Zt − 18, where Mt and Zt are the total magnetic moment and total number of valence electrons, respectively. The magnetic and half-metallic behaviors at its equilibrium and strained lattice constants have been discussed in detail. In addition, for FM-type YRhTiGe, its polycrystalline mechanical features such as Poisson’s ratio, Lame constants, Kleinman parameter and hardness, are also computed according to the well-known Voigt-Reuss-Hill approximation. We investigate the mechanical anisotropy of YRhTiGe using the directional dependences of the Young’s modulus and the shear modulus. Finally, we prove this compound is structurally and mechanically stable. This theoretical investigation provides further insight into the application of Y-based compounds as spintronic materials.

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Section: Introductionmentioning

confidence: 99%

Electronic, Magnetic, Half-Metallic, and Mechanical Properties of a New Equiatomic Quaternary Heusler Compound YRhTiGe: A First-Principles Study

Han

et al. 2018

Materials

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“…The half-metallic magnetic materials, showing 100% spin polarization (SP) at the interface of valence and conduction band, have gained great attention in recent years (Idrissi et al , 2020a, b, c). The half-metallic magnetic materials could have remarkable applications in spintronic devices, in which the spin current is controlled by adjusting the spin of electrons (Rai et al , 2012; Rasool et al , 2017; Helmholt et al , 1993; Jin et al , 1994; Kämmerer et al , 2004).…”

Section: Introductionmentioning

confidence: 99%

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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“…Thus, the quaternary Heusler with formula XX 0 YZ has stoichiometric ratio of 1 : 1 : 1 : 1 and thus the name of equiatomic quaternary Heusler (EQH) is derived. 22,[48][49][50][51][52][53][54][55][56][57] Both experimental investigations and theoretical calculations have gradually began, e.g., Bainsla et al have prepared the equiatomic quaternary CoFeCrAl Heusler alloy with arc melting technique and found that it exhibits Y-type structure with only a very small amount of anti-site disorder and it has half metallicity with high spin polarization; 52 Paudel et al have theoretically studied the structural, magnetic, electronic and elastic properties for the LiMgPdSb-type EQH alloys CoFeZrZ (Z ¼ Ge, Sb, and Si) and examined their half metallic behaviour under different values of Hubbard correlation parameter U by using GGA+U method; 53 Rani et al have combined a theoretical and experimental study on the half metallic behaviour of EQH alloys CoRuMnGe and CoRuVZ (Z ¼ Al, Ga); 54 Wang et al and Hao et al have designed new EQH compounds ZrRhTiIn and TiZr-RuZ 49 (Z ¼ Al, Ga, In) from rst principle computations; 55 several other works focused on the rare-earth-element based EQH materials, like ScFeCrT (T ¼ Si, Ge), LuCoCrZ (Z ¼ Si, Ge), YCoCrZ (Z ¼ Si, Al, Ge, Ga), MCoVZ (M ¼ Lu, Y; Z ¼ Si, Ge) and they show better prospect for spintronic applications; 51,58,59 and Gao et al conducted a high-throughput screening for spin gapless semiconductors (SGSs) in EQH compounds aer Bainsla et al reported the SGS signature in EQH CoFeMnSi. 48,56,60 Compared with the ternary Heusler materials, the EQH compounds bring out several special advantages, like high composition exibility and better property tunability.…”

Section: Introductionmentioning

confidence: 99%

Structural configuration and tetragonal phase stability in the equiatomic quaternary Heusler compound TiZnMnSi

Khenata

et al. 2020

RSC Adv.

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Study of the structural, electronic and magnetic properties of ScFeCrT (T=Si, Ge) Heusler alloys by first principles approach

Cited by 25 publications

References 21 publications

Electronic, Magnetic, Half-Metallic, and Mechanical Properties of a New Equiatomic Quaternary Heusler Compound YRhTiGe: A First-Principles Study

Electronic, Magnetic, Half-Metallic, and Mechanical Properties of a New Equiatomic Quaternary Heusler Compound YRhTiGe: A First-Principles Study

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

Structural configuration and tetragonal phase stability in the equiatomic quaternary Heusler compound TiZnMnSi

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Study of the structural, electronic and magnetic properties of ScFeCrT (T=Si, Ge) Heusler alloys by first principles approach

Cited by 25 publications

References 21 publications

Electronic, Magnetic, Half-Metallic, and Mechanical Properties of a New Equiatomic Quaternary Heusler Compound YRhTiGe: A First-Principles Study

Electronic, Magnetic, Half-Metallic, and Mechanical Properties of a New Equiatomic Quaternary Heusler Compound YRhTiGe: A First-Principles Study

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

Structural configuration and tetragonal phase stability in the equiatomic quaternary Heusler compound TiZnMnSi

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