Band structure calculations of Ti2FeSn: A new half-metallic compound

Birsan, A.; Palade, P.

doi:10.1016/j.intermet.2013.01.005

Cited by 40 publications

(14 citation statements)

References 26 publications

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“…Even though the origin of the band gap in the latter 2:1:1 full-Heusler compounds is different than that of the ternary 1:1:1 Heusler compounds, the corresponding Slater-Pauling rule is similar: 18-electron-rule (M t = Z t -18) . This Slater-Pauling 18-electron-rule was recently explained for T i 2 -based full-Heusler compounds [23,32]. The total and site resolved magnetic moments as function of lattice constants for Sc 2 CoZ (Z=Si, Ge, Sn) compounds are shown in Fig.…”

Section: Resultssupporting

confidence: 62%

Electronic structure and magnetism of new scandium-based full Heusler compounds: Sc2CoZ (Z = Si, Ge, Sn)

Birsan

2014

Journal of Alloys and Compounds

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First principles FPLAPW calculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated materials are stable against decomposition, in ferromagnetic configuration and crystallize in the inverse Heusler structures. The half-metallic properties as function of the variation of unit cell volumes are analysed regarding the fourth main group constituent elements. The electronic structure calculations for Sc2CoSi and Sc2CoSn show half-metallic characters, with indirect band gaps of 0.544 eV and 0.408 eV at optimised lattice parameters of 6.28Ȧ and 6.62Ȧ, respectively. For Sc2CoGe compound, the Fermi energy is not pinned inside the energy band gap from minority density of states, neither for unit cell contraction nor for enlargement. The calculated total magnetic moments are 1µ B /f.u., for all compounds, in agreement with Slater-Pauling rule.

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Section: Resultssupporting

confidence: 62%

Electronic structure and magnetism of new scandium-based full Heusler compounds: Sc2CoZ (Z = Si, Ge, Sn)

Birsan

2014

Journal of Alloys and Compounds

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“…Even though the origin of the band gap in the latter 2:1:1 full-Heusler compounds is different than that of the ternary 1:1:1 Heusler compounds, the corresponding Slater-Pauling rule is similar: 18-electron-rule (M t = Z t -18). This Slater-Pauling 18-electron-rule was recently explained for Ti 2 -based full-Heusler compounds [4,14].…”

Section: Introductionsupporting

confidence: 54%

“…In materials in which the unit cell consists of two distinct sublattices with antiferromagnetic coupling between them, an internal spin partial compensation occurs and this particular property was referred as half-metallic ferrimagnetism [3,4], which comparing to half-metallic ferromagnetism exhibits lower magnetic moments per formula unit (f.u) and weaker stray fields. Moreover, if the magnetic moments of the constituent sublattices fully compensate each other (with a net spin = 0 μ B /f.u.…”

Section: Introductionmentioning

confidence: 99%

Zr-Based Heusler Compounds for Biomedical Spintronic Applications

Birsan¹,

Kuncser²

2021

Magnetic Materials and Magnetic Levitation

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Current advances in microelectronics depend on novel approaches based on the synergistic use of charge and spin dynamics of electrons in multi-functional materials. Such new concepts have already found practical applications in magnetoelectronics or spintronics (e.g., spin valves or nonvolatile memory components). For efficient spintronic devices, it is desirable to have an enhanced spin polarization, that, to work with nearly 100% spin-polarized currents. Since half metallic materials have electrons of unique spin polarization around the Fermi level (finite density of states in only one spin channel), they are promising candidates for use as spin injectors in spintronic devices. Although the Heusler compounds reported in the literature presenting half-metallic ferro/ferrimagnetism are numerous, only a few contain elements with low toxicity, as for example zirconium, being also susceptible of convenient preparation and processing. Therefore, in future, zirconium-based compounds could become a much suitable alternative to the presently known cobalt, iron, chromium, titanium, manganese, or scandium-based half-metallic Heusler compounds, being of interest especially in biomedical spintronic related applications involved in corrosive/active environment.

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“…Various types of HM material have been studied, including Heusler alloys [6][7][8][9][10][11][12][13][14][15][16][17][18]. For Ti 2 YZ-based Heusler alloys with a CuHg2Ti-type structure, such as Ti 2 NiAl [19], Ti 2 MnZ (Z = Al, Ga, In, Si, Ge, Sn) [20], Ti2YZ (Y = Fe, Co, Ni; Z = Al, Ga, In) [21], Ti 2 FeSi [22] and Ti 2 FeSn [23], Ti atoms occupy the A(0,0,0) and B(1/4,1/4,1/4) sites, with Y at the C(1/2,1/2,1/2) and Z at the D(3/4,3/4,3/4) sites in terms of Wyckoff coordinates [24]. In general, the total magnetic moment for an astoichiometric half-metallic full-Heusler alloy is an integral value which follows the Slater-Pauling rule (SP) M t = Z t − 24, where M t is the total magnetic moment per formula unit and Z t is the total number of valence electrons [25].…”

Section: Introductionmentioning

confidence: 99%

Half-Metallic Properties in the New Ti2NiB Heusler Alloy

Hussain

Gao

Yao

2015

J Supercond Nov Magn

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The electronic structure and magnetic properties of the new Ti 2 NiB Heusler alloy, which has a highordered CuHg 2 Ti structure, were examined using the selfconsistent full-potential linearised augmented plane wave method within density functional theory. Analysis of the electronic band structures and state densities of the Ti2NiB full-Heusler compound revealed that whereas the spin-up electrons are metallic, the spin-down bands are characterised by a gap of 0.62 eV, resulting in stable half-metallic ferromagnetism with a magnetic moment of 3 μ B /f.u. The total magnetic moment (M t ) and number of valence electrons (Z t ) in the Ti2NiB compound were found to obey the Slater-Pauling (SP) rule of M t = Z t − 18. Due to their different surroundings, the magnetic moments of Ti (1) and Ti (2) exhibit distinct differences, with the magnetic contribution of Ti (1) slightly larger than that of Ti (2). A negative formation enthalpy value was also obtained, thus encouraging the experimental manufacture of the alloy. The band gap was elucidated to be mainly determined by the bonding and antibonding states created from the hybridisations of the d states between the Ti (1)-Ti (2) coupling and the Ni atom. Finally, the Ti2NiB compound was found to maintain 100 % polarisation at the Fermi level, with the half-metallic character present for lattice constants ranging from 5.60 to 6.50Å, thus making the alloy favourable for practical applications.

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Band structure calculations of Ti2FeSn: A new half-metallic compound

Cited by 40 publications

References 26 publications

Electronic structure and magnetism of new scandium-based full Heusler compounds: Sc2CoZ (Z = Si, Ge, Sn)

Electronic structure and magnetism of new scandium-based full Heusler compounds: Sc2CoZ (Z = Si, Ge, Sn)

Zr-Based Heusler Compounds for Biomedical Spintronic Applications

Half-Metallic Properties in the New Ti2NiB Heusler Alloy

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