Strain-induced diverse transitions in physical nature in the newly designed inverse Heusler alloy Zr 2 MnAl

Wang, Xiaotian; Cheng, Zhenxiang; Wang, Jianli; Rozale, H.; Wang, Liying; Yu, Zhou; Yang, Juntao; Liu, Guodong

doi:10.1016/j.jallcom.2016.06.056

Cited by 45 publications

(13 citation statements)

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“…Theoretical predictions of strain-adjustable quaternary spintronic Heusler compounds remain of high importance in the field of spintronics. Similar works can also be found in References [27][28][29][30][31][32].…”

Section: Main Content Of the Special Issuesupporting

confidence: 76%

Special Issue on “Recent Advances in Novel Materials for Future Spintronics”

2019

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Section: Main Content Of the Special Issuesupporting

confidence: 76%

Special Issue on “Recent Advances in Novel Materials for Future Spintronics”

2019

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“…Finally, we have computed the formation and cohesive energies for ZrRhTiZ (Z = Al, Ga) based on the following expressions [24][25][26][27][28]:…”

Section: Resultsmentioning

confidence: 99%

Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds

et al. 2019

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The electronic, magnetic, and mechanical properties were investigated for ZrRhTiZ (Z = Al, Ga) quaternary Heusler compounds by employing first-principles calculations framed fundamentally within density functional theory (DFT). The obtained electronic structures revealed that both compounds have half-metallic characteristics by showing 100% spin polarization near the Fermi level. The half-metallicity is robust to the tetragonal distortion and uniform strain of the lattice. The total magnetic moment is 2 μB per formula unit and obeys the Slater-Pauling rule, Mt = Zt − 18 (Mt and Zt represent for the total magnetic moment and the number of total valence electrons in per unit cell, respectively). The elastic constants, formation energy, and cohesive energy were also theoretically calculated to help understand the possibility of experimental synthesis and the mechanical properties of these two compounds.

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“…Electronic-structure calculation theory has clearly indicated [ 20 , 34 , 35 ] that the spintonic properties of materials among Heusler family has an unusual sensibility to the atomic occupation in crystal cell. Hence, in this section, a discussion about the spintronic property differences, including the magnetic, electronic, half-metallic, and the spin polarization ratio ( p ), between the XA and L2 1 Hf 2 VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb) full-Heusler alloys should be performed.…”

Section: Resultsmentioning

confidence: 99%

L21 and XA Ordering Competition in Hafnium-Based Full-Heusler Alloys Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb)

2017

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For theoretical designing of full-Heusler based spintroinc materials, people have long believed in the so-called Site Preference Rule (SPR). Very recently, according to the SPR, there are several studies on XA-type Hafnium-based Heusler alloys X2YZ, i.e., Hf2VAl, Hf2CoZ (Z = Ga, In) and Hf2CrZ (Z = Al, Ga, In). In this work, a series of Hf2-based Heusler alloys, Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb), were selected as targets to study the site preferences of their atoms by first-principle calculations. It has been found that all of them are likely to exhibit the L21-type structure instead of the XA one. Furthermore, we reveal that the high values of spin-polarization of XA-type Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb) alloys have dropped dramatically when they form the L21-type structure. Also, we prove that the electronic, magnetic, and physics nature of these alloys are quite different, depending on the L21-type or XA-type structures.

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Strain-induced diverse transitions in physical nature in the newly designed inverse Heusler alloy Zr 2 MnAl

Cited by 45 publications

References 50 publications

Special Issue on “Recent Advances in Novel Materials for Future Spintronics”

Special Issue on “Recent Advances in Novel Materials for Future Spintronics”

Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds

L21 and XA Ordering Competition in Hafnium-Based Full-Heusler Alloys Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb)

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