Magneto-electronic properties and tetragonal deformation of rare-earth-element-based quaternary Heusler half-metals: A first-principles prediction

Wang, Xiaotian; Cheng, Zhenxiang; Jin, Yaoxiang; Wu, Yang; Dai, Xuefang; Liu, Guodong

doi:10.1016/j.jallcom.2017.10.277

Cited by 36 publications

(9 citation statements)

References 70 publications

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“…One can obtain the spin polarization (SP), which occupies a decisive position in the spintronic devices. The SP can be achieved by the following formula 45 : p = ( up − down )/( up + down ), where up and down represent the contribution of majority-spin states and minority-spin states to the DOS at the Fermi level, respectively. The DOS of D0 3 -MG in Fig.…”

Section: Resultsmentioning

confidence: 99%

Structural, electronic and magnetic properties of MnxGa/Co2MnSi (x = 1, 3) bilayers

Chen

Wang

Cheng

et al. 2018

Sci Rep

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Directly coupled hard and soft ferromagnets were popularly used as the hybridized electrodes to enhance tunnel magnetoresistance (TMR) ratio in the perpendicular magnetic tunnel junction (pMTJ). In this paper, we employ the density functional theory (DFT) with general gradient approximation (GGA) to investigate the interfacial structure and magnetic behavior of tetragonal Heusler-type MnGa (MG)/L21-Co2MnSi (CMS) Heusler alloy bilayers with the MnGa being D022-MnGa alloy (Mn3Ga) and L10-MnGa alloy (MnGa). The MM-MS_B interface with the bridge (B) connection of MnMn termination (MM) of D022- and L10-MnGa layers to MnSi termination (MS) of CMS layers is found to be most stable in the energy point of view. Also, a strong antiferromagnetic coupling and relatively higher spin polarization can be observed in the MM-MS_B interface. Further, a remarkable potential difference to derive electrons to transfer from MG layer to CMS layer appears at the interface. These theoretical results indicate that the MG/CMS bilayers are promising candidates as coupled composites, and moreover, the D022-MG/CMS bilayer is better than L10-MG/CMS bilayer due to its larger spin polarization and built-in field at the interface.

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Section: Resultsmentioning

confidence: 99%

Structural, electronic and magnetic properties of MnxGa/Co2MnSi (x = 1, 3) bilayers

Chen

Wang

Cheng

et al. 2018

Sci Rep

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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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“…Based on theoretical calculations, several Heusler alloys have been studied, such as half Heusler alloys, full Heusler alloys, and quaternary Heusler alloys . Feng et al studied the spin gapless‐semiconductor (SGS) properties of the full Heusler alloy Ti 2 MnAl film on Si(001) substrate.…”

Section: Introductionmentioning

confidence: 99%

First‐Principles Predictions on the Effects of Pb Doping on the Structural, Electronic, Magnetic, and Mechanical Properties of the TiZrCoTl_1−xPb_x (x = 0.00, 0.25, 0.50, 0.75, 1.00) Quaternary Heusler Alloys

Muhammad

Zhang

2019

Physica Status Solidi (b)

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The effects of Pb doping on the structural, electronic, magnetic, and mechanical properties of the TiZrCoTl1−xPbx (x = 0.00, 0.25, 0.50, 0.75, 1.00) alloys have been investigated by first‐principles calculations based on density functional theory. The results show that the lattice constant, the absolute value of the formation energy, cohesive energy, and Curie temperature increase with increasing Pb concentration. The TiZrCoTl1−xPbx (x = 0.00, 0.25, 0.50, 0.75, 1.00) alloys are all half‐metallic ferromagnets, and their total magnetic moments µt satisfy the Slater–Pauling rule µt = Zt−18, where Zt is the total number of valence electrons. In the spin‐down channel, the Fermi level shifts upwards and band gap increases with increasing Pb concentration. The TiZrCoTl1−xPbx (x = 0.00, 0.25, 0.50, 0.75, 1.00) alloys are all anisotropic ductile and mechanical stable materials.

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Magneto-electronic properties and tetragonal deformation of rare-earth-element-based quaternary Heusler half-metals: A first-principles prediction

Cited by 36 publications

References 70 publications

Structural, electronic and magnetic properties of MnxGa/Co2MnSi (x = 1, 3) bilayers

Structural, electronic and magnetic properties of MnxGa/Co2MnSi (x = 1, 3) bilayers

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

First‐Principles Predictions on the Effects of Pb Doping on the Structural, Electronic, Magnetic, and Mechanical Properties of the TiZrCoTl_1−xPb_x (x = 0.00, 0.25, 0.50, 0.75, 1.00) Quaternary Heusler Alloys

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Magneto-electronic properties and tetragonal deformation of rare-earth-element-based quaternary Heusler half-metals: A first-principles prediction

Cited by 36 publications

References 70 publications

Structural, electronic and magnetic properties of MnxGa/Co2MnSi (x = 1, 3) bilayers

Structural, electronic and magnetic properties of MnxGa/Co2MnSi (x = 1, 3) bilayers

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

First‐Principles Predictions on the Effects of Pb Doping on the Structural, Electronic, Magnetic, and Mechanical Properties of the TiZrCoTl1−xPbx (x = 0.00, 0.25, 0.50, 0.75, 1.00) Quaternary Heusler Alloys

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First‐Principles Predictions on the Effects of Pb Doping on the Structural, Electronic, Magnetic, and Mechanical Properties of the TiZrCoTl_1−xPb_x (x = 0.00, 0.25, 0.50, 0.75, 1.00) Quaternary Heusler Alloys