Investigation of structural, electronic and magnetic properties of 1:1:1:1 stoichiometric quaternary Heusler alloys YCoCrZ (Z=Si, Ge, Ga, Al): An ab-initio study

Rasool, M. Nasir; Mehmood, Salman; Sattar, Md. Abdus; Khan, Muhammad Azhar; Hussain, Altaf

doi:10.1016/j.jmmm.2015.07.029

Cited by 62 publications

(10 citation statements)

References 27 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.…”

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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“…2 and Table 1, there are three possible crystal structures with different atomic positions for MCoVZ EQH compounds. Based on the atom-occupation rule in EQH compounds and similar investigations of EQH systems (Rasool et al, 2016(Rasool et al, , 2015Xu et al, 2017), Y and Lu with fewer valence electrons are inclined to enter the Wyckoff site D (0.75, 0.75, 0.75), Co and V tend to occupy the A (0, 0, 0) and C (0.5, 0.5, 0.5) sites, respectively, and Z (Z = Si, Ge) atoms tend to be located at the B (0.25, 0.25, 0.25) site. For all the rare earth-containing EQH compounds, type III (see Fig.…”

Section: Computational Detailsmentioning

confidence: 99%

“…To date, many EQH compounds with the formula XYMZ, where X, Y and M stand for 3d transition metals, have been predicted experimentally and/or theoretically to be novel HMs, such as CoFeMnZ (Z = Al, Ga, Si, Ge; Alijani, Ouardi et al, 2011), CoFeCrZ (Z = Al, Ga, Ge; Gao et al, 2013) and CoMnCrAl (Mohamedi et al, 2016). The scope of EQH-based HMs was then extended to compounds including 4d transition metals or rare earths, such as ZrCoTiZ (Z = Al, Ga, Si, Ge; Berri et al, 2014), ZrFeVZ (Z = Al, Ga, In; Guo et al, 2016), YCoTiZ (Z = Si, Ge; Rasool et al, 2016) and YCoCrZ (Z = Si, Ge, Ga, Al; Rasool et al, 2015). The width of the half-metallic/spin-flipping band gap of these compounds is normally larger than that of EQH compounds that only contain 3d transition metals, which is beneficial to the stability of the half-metallicity in practical applications .…”

Section: Introductionmentioning

confidence: 99%

Rare earth-based quaternary Heusler compoundsMCoVZ(M= Lu, Y;Z= Si, Ge) with tunable band characteristics for potential spintronic applications

Wang

Cheng

Liu

et al. 2017

IUCrJ

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Magnetic Heusler compounds (MHCs) have recently attracted great attention since these types of material provide novel functionalities in spintronic and magneto-electronic devices. Among the MHCs, some compounds have been predicted to be spin-filter semiconductors [also called magnetic semiconductors (MSs)], spin-gapless semiconductors (SGSs) or half-metals (HMs). In this work, by means of first-principles calculations, it is demonstrated that rare earth-based equiatomic quaternary Heusler (EQH) compounds with the formula MCoVZ (M = Lu, Y; Z = Si, Ge) are new spin-filter semiconductors with total magnetic moments of 3 m B . Furthermore, under uniform strain, there are physical transitions from spin-filter semiconductor (MS) ! SGS ! HM for EQH compounds with the formula LuCoVZ, and from HM ! SGS ! MS ! SGS ! HM for EQH compounds with the formula YCoVZ. Remarkably, for YCoVZ EQH compounds there are not only diverse physical transitions, but also different types of spin-gapless feature that can be observed with changing lattice constants. The structural stability of these four EQH compounds is also examined from the points of view of formation energy, cohesive energy and mechanical behaviour. This work is likely to inspire consideration of rare earthbased EQH compounds for application in future spintronic and magnetoelectronic devices.

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“…Here, we have simply reviewed the studies of the EQH compounds as follows: First, some EQH compounds XYMZ, where X, Y, and M denote the 3d transition-metal-elements, such as CoFeMnZ (Z = Al, Ga, Si, Ge) 7 , CoFeCrZ (Z = Al, Ga, Ge) 10 , and CoMnCrAl 19 , have been predicted experimentally and/or theoretically to be novel HMMs. Then, the scope of the EQH based HMMs has been extended to the compounds including 4d transition-metal-elements or rare-earth-elements, such as CoRuFeZ (Z = Al, Ga) 20 , ZrCoTiZ (Z = Al, Ga, Si, and Ge) 21 , ZrFeVZ (Z = Al, Ga, In) 22 , YCoTiZ (Z = Si, Ge) 23 and YCoCrZ (Z = Si, Ge, Ga, Al) 24 . The half-metallic/spin-flipping band gap values of these compounds are normally larger than those of the EQH compounds containing only 3d-transition-elements, which is beneficial to the stability of the half-metallicity in practical applications.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the quaternary Heusler compound FeCrRuSi: A first-principles study

Wang

Khachai

Khenata

et al. 2017

Sci Rep

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In this paper, we have investigated the structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the equiatomic quaternary Heusler (EQH) compound FeCrRuSi using the density functional theory (DFT) and the quasi-harmonic Debye model. Our results reveal that FeCrRuSi is a half-metallic material (HMM) with a total magnetic moment of 2.0 μB in agreement with the well-known Slater-Pauling rule Mt = Zt − 24. Furthermore, the origin of the half-metallic band gap in FeCrRuSi is well studied through a schematic diagram of the possible d-d hybridization between Fe, Cr and Ru elements. The half-metallic behavior of FeCrRuSi can be maintained in a relatively wide range of variations of the lattice constant (5.5–5.8 Å) under uniform strain and the c/a ratio (0.96–1.05) under tetragonal distortion. The calculated phonon dispersion, cohesive and formation energies, and mechanical properties reveal that FeCrRuSi is stable with an EQH structure. Importantly, the compound of interest has been prepared and is found to exist in an EQH type structure with the presence of some B2 disorder. Moreover, the thermodynamic properties, such as the thermal expansion coefficient α, the heat capacity CV, the Grüneisen constant γ, and the Debye temperature ΘD are calculated.

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Investigation of structural, electronic and magnetic properties of 1:1:1:1 stoichiometric quaternary Heusler alloys YCoCrZ (Z=Si, Ge, Ga, Al): An ab-initio study

Cited by 62 publications

References 27 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

Rare earth-based quaternary Heusler compoundsMCoVZ(M= Lu, Y;Z= Si, Ge) with tunable band characteristics for potential spintronic applications

Structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the quaternary Heusler compound FeCrRuSi: A first-principles study

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