Structural, electronic and magnetic properties of CoZrIrSi quaternary Heusler alloy: First-principles study

Forozani, Ghasem; Abadi, Ahmad Asadi Mohammad; Baizaee, Seyyed Mahdy; Gharaati, Abdolrasoul

doi:10.1016/j.jallcom.2019.152449

Cited by 31 publications

(11 citation statements)

References 30 publications

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“…After their discovery by F. Heusler [1, 2] in 1903, Heusler alloys became an indispensable group of materials for rapidly developing technology with their widespread use [3–10]. For example, they are excellent candidates for spintronics, shape memory alloys, ferroics, magneto‐caloric materials, skyrmions, and so forth [11].…”

Section: Introductionmentioning

confidence: 99%

First principles study of electronic, elastic, optical and magnetic properties of Rh₂MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys

Güler

Uğur

et al. 2021

Int J of Quantum Chemistry

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We report the electronic, elastic, mechanical, optical, and magnetic properties of Rh 2 MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys performed within density functional theory. The generalized gradient approximation was used for calculations in the context of the Perdew-Burke-Ernzerhof exchange-correlation energy treatment. The computed elastic constants and elastic moduli show that all investigated alloys are mechanically stable and ductile. It has been found that the magnitudes of the theoretical Vickers hardness values of these alloys are in the range of Ti > Sc > Zr > Hf > Zn. Also, a typical metallic behavior is obtained for all alloys after agreement of mechanical, electronic and optical data. On the other side, all alloys show strong ferromagnetic ordering following the magnetic moment (μ B) rank of Ti > Zr > Hf > Sc > Zn. Our calculated μ B data also agree well with the former theoretical results of Rh 2 MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys.

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Section: Introductionmentioning

confidence: 99%

First principles study of electronic, elastic, optical and magnetic properties of Rh₂MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys

Güler

Uğur

et al. 2021

Int J of Quantum Chemistry

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“…An interesting feature of the half‐metallic Heusler alloys is that in a spin channel, the energy band passes through the Fermi level to form a metallic energy band structure, and another spin channel has a gap near the Fermi level. [ 2–5 ] So a higher single‐spin carrier concentration (SSCC) can be obtained at the Fermi level, [ 6 ] which can improve the efficiency of spintronics devices. Many Heusler alloys can be candidates for spintronics due to their 100% spin polarization and high Curie temperature.…”

Section: Introductionmentioning

confidence: 99%

“…[ 18–22 ] Özdoğan et al used first principles to calculate 60 quaternary Heusler alloys, including MnCrTiAl and discovered 41 half‐metallic materials, 9 semiconductor materials, and 8 SGSs. [ 23 ] Heusler alloys such as TiZrCoSn, [ 24 ] CrScCoZ (Z = B, Al, Ga, In, Tl, Si, Ge, Sn, Pb), [ 25 ] and CoZrIrSi [ 26 ] have been theoretically predicted to be half‐metal and can be used in spintronic devices. In addition, FeRhCrZ (Z = Si and Ge), [ 27 ] CoVRhGe, [ 28 ] LaCoCrX (X = Al, Ga), [ 29 ] and other Heusler materials are predicted to be better thermoelectric materials.…”

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, Magnetic, and Elastic Properties of CoX′CrZ (X′ = Sc, Ti; Z = Al, Ga) Quaternary Heusler Alloys: First‐Principles Study

Yuan

Wan

Xue

2021

Physica Status Solidi (b)

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To find new spin‐gapless semiconductors (SGSs) or half‐metallic materials to promote the development of spintronics, the stable, electronic, magnetic, and mechanical properties of quaternary Heusler alloys CoX′CrZ (X′ = Sc, Ti; Z = Al, Ga) are studied by first principles. Findings show the ground state structure of all alloys is the T‐II structure, and their equilibrium lattice constants are CoScCrAl (6.15 Å), CoScCrGa (6.14 Å), CoTiCrAl (5.94 Å), and CoTiCrGa (5.93 Å), respectively, indicating that the T‐II structure is easily synthesized. The new SGSs of CoScCrAl and CoScCrGa have an indirect bandgap at the Fermi level in spin‐down channels. The indirect bandgap values are 0.52 and 0.56 eV, respectively, and the origin of the bandgap is analyzed. The spin polarization of all alloys is more than 90%, and CoScCrAl and CoScCrGa are suitable for room temperature applications due to their high Curie temperature and strict compliance with the Slater–Pauling rule. CoTiCrAl and CoTiCrGa conform to the Slater–Pauling rule when the lattice constant reaches 6.30 Å, and the half‐metallicity can be improved by doping or strain. All alloys have unique mechanical properties and are mechanically stable. Moreover, CoScCrAl and CoScCrGa exhibit brittle behavior, whereas CoTiCrAl and CoTiCrGa exhibit ductility.

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“…Nevertheless, work has not stopped and is still rising; in the last decade many researchers are working on diluted magnetic III-V and II-VI semiconductors for spintronics applications [6][7][8][9][10][11][12]. The magnetic properties of Heusler are calculated by several researchers [13][14][15][16][17][18]. Researchers and scientists pursue another work line to identify other spintronic components and between these axes the ternaries II-VI and III-V doped with a metallic element [19][20].…”

Section: Introductionmentioning

confidence: 99%

Structural, elastic, electronic, and magnetic properties of quaternary alloys BBi0.75Mn0.125N0.125 : a first-principles study

et al. 2020

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In this study, we have employed the first-principle methods based on density functional theory to investigate the structural, elastic, electronic and magnetic properties of BBi0.75Mn0.125N0.125. The exchange and correlation potential are described by the generalized gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBEsol) + SOC coupled with TB-mBJ approaches. The studied structure show that the compound BBi0.75Mn0.125N0.125 is stable in ferromagnetic phase, the elastic property indicate that the structure is brittle and mechanically stable. The half metallic description is predicted with energy spin band gap in spin up channel. The structure attributed half-metallic ferromagnetism could be suitable for spintronics devices. To our knowledge, this is the first time that a study has been done on this alloy and we would like it to serve as a reference for the next studies.

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Structural, electronic and magnetic properties of CoZrIrSi quaternary Heusler alloy: First-principles study

Cited by 31 publications

References 30 publications

First principles study of electronic, elastic, optical and magnetic properties of Rh₂MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys

First principles study of electronic, elastic, optical and magnetic properties of Rh₂MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys

Structural, Electronic, Magnetic, and Elastic Properties of CoX′CrZ (X′ = Sc, Ti; Z = Al, Ga) Quaternary Heusler Alloys: First‐Principles Study

Structural, elastic, electronic, and magnetic properties of quaternary alloys BBi0.75Mn0.125N0.125 : a first-principles study

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Structural, electronic and magnetic properties of CoZrIrSi quaternary Heusler alloy: First-principles study

Cited by 31 publications

References 30 publications

First principles study of electronic, elastic, optical and magnetic properties of Rh2MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys

First principles study of electronic, elastic, optical and magnetic properties of Rh2MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys

Structural, Electronic, Magnetic, and Elastic Properties of CoX′CrZ (X′ = Sc, Ti; Z = Al, Ga) Quaternary Heusler Alloys: First‐Principles Study

Structural, elastic, electronic, and magnetic properties of quaternary alloys BBi0.75Mn0.125N0.125 : a first-principles study

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First principles study of electronic, elastic, optical and magnetic properties of Rh₂MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys

First principles study of electronic, elastic, optical and magnetic properties of Rh₂MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys