Density functional study of the half-metallic ferromagnetism in Co-based Heusler alloys Co2MSn (M = Ti, Zr, Hf) using LSDA and GGA

Aguayo, A.; Murrieta, Gabriel

doi:10.1016/j.jmmm.2011.06.038

Cited by 27 publications

(7 citation statements)

References 19 publications

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“…The minority spin band gap and total magnetic moment per formula unit are 0.491 eV and 2.03 µ B , and 0.546 eV and 3.01 µ B , for Co 2 TiSn and Co 2 VSn respectively, in good agreement with literature [45,[69][70][71][72]. The difference in the minority spin band gap, which arises from the splitting of the anti-bonding Co 3d orbitals [72,74], is nearly 0.05 eV. This difference may be attributed to the difference in lattice parameters of the two compounds [71].…”

Section: Acknowledgments Appendix A: Electronic Structures Of Stoichi...supporting

confidence: 89%

“…There is no change in the shape of the spin-down states across all energy levels, and the half-metallic character is retained. The minority spin band gap and total magnetic moment per formula unit are 0.491 eV and 2.03 µ B , and 0.546 eV and 3.01 µ B , for Co 2 TiSn and Co 2 VSn respectively, in good agreement with literature [45,[69][70][71][72]. The difference in the minority spin band gap, which arises from the splitting of the anti-bonding Co 3d orbitals [72,74], is nearly 0.05 eV.…”

Section: Acknowledgments Appendix A: Electronic Structures Of Stoichi...supporting

confidence: 85%

“…The stoichiometric compounds Co 2 TiSn and Co 2 VSn have been reported as half-metallic ferromagnets [45,[69][70][71][72]. To investigate the half-metallic character as a function of chemical disorder, we performed density of states (DOS) calculations as a function of x in Co 2 Ti 1-x V x Sn.…”

Section: Iii5 Density Of States and Magnetizationmentioning

confidence: 99%

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Role of chemical disorder in tuning the Weyl points in vanadium doped Co$_2$TiSn

Chaudhary,

Dubey,

Shukla

et al. 2021

Preprint

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The lack of time-reversal symmetry and Weyl fermions give exotic transport properties to Cobased Heusler alloys. In the present study, we have investigated the role of chemical disorder on the variation of Weyl points in Co2Ti1-xVxSn magnetic Weyl semimetal candidate. We employ the first principle approach to track the evolution of the nodal lines responsible for the appearance of Weyl node in Co2TiSn as a function of V substitution in place of Ti. By increasing the V concentration in place of Ti, the nodal line moves toward fermi level and remains at Fermi level around the middle composition. Further increase of the V content, leads shifting of nodal line away from Fermi level. Density of state calculation shows half-metallic behavior for the entire range of composition. The magnetic moment on each Co atom as a function of V concentration increases linearly up to x=0.4, and after that, it starts decreasing. The first-principles calculations reveal that via replacing almost half of the Ti with V, the intrinsic anomalous Hall conductivity increased twice as compared to the undoped composition. Our results indicate that the composition close to the 50% V doped Co2TiSn, will be an ideal composition for the experimental investigation of Weyl physics.

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Section: Acknowledgments Appendix A: Electronic Structures Of Stoichi...supporting

confidence: 89%

Section: Acknowledgments Appendix A: Electronic Structures Of Stoichi...supporting

confidence: 85%

See 1 more Smart Citation

Role of chemical disorder in tuning the Weyl points in vanadium doped Co$_2$TiSn

Chaudhary,

Dubey,

Shukla

et al. 2021

Preprint

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“…It should be pointed out that the theoretical data values are slightly larger than the experimental results. This phenomenon is observed in many Heusler compounds and can be attributed to the overestimation of lattice parameters by GGA in first-principles calculations (Picozzi & Freeman, 2015;Aguayo & Murrieta, 2011;Page et al, 2015). In Fig.…”

Section: Preparation and Crystal Structurementioning

confidence: 83%

Synthesis, structure, magnetic and half-metallic properties of Co_2−xRu_xMnSi (x = 0, 0.25, 0.5, 0.75, 1) compounds

Zhang

Liu

Dai

et al. 2020

IUCrJ

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A series of Co2−x Ru x MnSi (x = 0, 0.25, 0.5, 0.75, 1) Heusler compounds were successfully synthesized. The heat-treatment conditions were crucial to make the materials form a single phase with a Heusler structure. With increasing Ru content, the half-metallic gap, lattice parameters and magnetization are continuously adjustable in a wide range. The Co2−x Ru x MnSi (x = 0, 0.25) compounds are rigorous half-metals and show a T 3 dependence of resistance at low temperature. The Co2−x Ru x MnSi (x = 0.5, 0.75, 1) Heusler compounds are the nearly half-metallic materials and show a semiconductive dependence of resistance at low temperature. The experimental magnetization is consistent with that in theory and follows the Slater–Pauling rule. The Curie temperature is higher than 750 K for all Co2−x Ru x MnSi Heusler compounds.

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“…Half metallic ferromagnetism is those Heusler compounds, which shows zero band gap in spin up form representing metallic nature and a finite gap in spin down form exhibiting semiconducting nature [1][2][3][4][5]. Spin of electron is responsible for such type of dual nature of material and named as Spintronics.…”

mentioning

confidence: 99%

Electronic, Optical, Elastic and Magnetic Properties of Co2VZ (Z= As, B, In, Sb) Full Heusler Compounds

Sukhender

Mohan

Kumar

et al. 2020

EEJP

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Here in, we have investigated electronic, optical, elastic and magnetic properties of Co2VZ (Z= As, B, In, Sb) full Heusler compounds by using two different computational methods. One is full potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2k and second one is pseudo potential method as implemented in Atomistic Tool Kit-Virtual NanoLab (ATK-VNL). All these compounds shows zero band gaps in majority spin channel in both computational codes and in minority-spin conduction band or valence band crosses the Fermi level. Magnetic moment calculated by these compounds Co2VZ (Z= As, B, In, Sb) are 3.64 and 3.76, 2.00 and 1.97, 1.99 and 1.99, 3.96 and 3.82µB in WIEN2k and ATK-VNL simulation codes respectively. Optical properties of these compounds such as reflectivity, refractive index, excitation coefficient, absorption coefficient, optical conductivity and electron energy loss have been analyzed. Absorption coefficient and electron energy-loss function values are increases as we increase the value of energy. Absorption and reflection are inversely proportional to each other at same instant of time. Pugh’s ratio B/G is greater than 1.75 for Co2VZ (Z= B, In, Sb) compounds showing ductile in nature, but B/G value for Co2VAs is less than 1.75, so this compound is brittle in nature . Values of Cauchy pressure (CP = C12 – C44) derived and these compounds Co2VZ (Z= As, B, In, Sb) shows metallic nature.

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Density functional study of the half-metallic ferromagnetism in Co-based Heusler alloys Co2MSn (M = Ti, Zr, Hf) using LSDA and GGA

Cited by 27 publications

References 19 publications

Role of chemical disorder in tuning the Weyl points in vanadium doped Co$_2$TiSn

Role of chemical disorder in tuning the Weyl points in vanadium doped Co$_2$TiSn

Synthesis, structure, magnetic and half-metallic properties of Co_2−xRu_xMnSi (x = 0, 0.25, 0.5, 0.75, 1) compounds

Electronic, Optical, Elastic and Magnetic Properties of Co2VZ (Z= As, B, In, Sb) Full Heusler Compounds

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Density functional study of the half-metallic ferromagnetism in Co-based Heusler alloys Co2MSn (M = Ti, Zr, Hf) using LSDA and GGA

Cited by 27 publications

References 19 publications

Role of chemical disorder in tuning the Weyl points in vanadium doped Co$_2$TiSn

Role of chemical disorder in tuning the Weyl points in vanadium doped Co$_2$TiSn

Synthesis, structure, magnetic and half-metallic properties of Co2−x Ru x MnSi (x = 0, 0.25, 0.5, 0.75, 1) compounds

Electronic, Optical, Elastic and Magnetic Properties of Co2VZ (Z= As, B, In, Sb) Full Heusler Compounds

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Product

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Synthesis, structure, magnetic and half-metallic properties of Co_2−xRu_xMnSi (x = 0, 0.25, 0.5, 0.75, 1) compounds