Theory of the Half-Metallic Heusler Compounds

Fecher, Gerhard H.; Chadov, Stanislav; Felser, Claudia

doi:10.1007/978-90-481-3832-6_7

Cited by 11 publications

(10 citation statements)

References 142 publications

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“…Our predicted values agreed with those previously reported in Ref. [ 48 ] (0.95

/f.u., 0.67 and −0.28

/atom).…”

Section: Resultssupporting

confidence: 93%

“…Figure 2 b shows that the lattice parameter of our cube-shaped 16-atom supercell monotonously increased with increasing fixed-spin moment (except for some small scatter in our data points). The lowest energy state was predicted to have a lattice parameter of 5.817 Å, in agreement with 5.879 Å calculated by Fecher et al [ 48 ]. They also agreed with the experimental values of 5.879 Å reported by Buschow and van Engen [ 29 ], as well as 5.858 Å published in Ref.…”

Section: Resultssupporting

confidence: 87%

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Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study

et al. 2018

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The intermetallic compound Fe2AlTi (alternatively Fe2TiAl) is an important phase in the ternary Fe-Al-Ti phase diagram. Previous theoretical studies showed a large discrepancy of approximately an order of magnitude between the ab initio computed magnetic moments and the experimentally measured ones. To unravel the source of this discrepancy, we analyze how various mechanisms present in realistic materials such as residual strain effects or deviations from stoichiometry affect magnetism. Since in spin-unconstrained calculations the system always evolves to the spin configuration which represents a local or global minimum in the total energy surface, finite temperature spin effects are not well described. We therefore turn the investigation around and use constrained spin calculations, fixing the global magnetic moment. This approach provides direct insight into local and global energy minima (reflecting metastable and stable spin phases) as well as the curvature of the energy surface, which correlates with the magnetic entropy and thus the magnetic configuration space accessible at finite temperatures. Based on this approach, we show that deviations from stoichiometry have a huge impact on the local magnetic moment and can explain the experimentally observed low magnetic moments.

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“…Our predicted values agreed with those previously reported in Ref. [ 48 ] (0.95

/f.u., 0.67 and −0.28

/atom).…”

Section: Resultssupporting

confidence: 93%

Section: Resultssupporting

confidence: 87%

Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study

et al. 2018

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“…CPA allowed the simulation of a random site occupation using different elements [35]. Additional details regarding the various parameters entering the calculations can be found in References [36,37].…”

Section: Materials and Methodsmentioning

confidence: 99%

Are AuPdTM (T = Sc, Y and M = Al, Ga, In), Heusler Compounds Superconductors without Inversion Symmetry?

et al. 2019

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Heusler compounds with 2:1:1 stoichiometry either have a centrosymmetric Cu 2 MnAl structure or an Li 2 AgSb structure without a centre of inversion. The centrosymmetry is always lost in quaternary Heusler compounds with 1:1:1:1 stoichiometry and LiMgPdSn structure. This presents the possibility of realizing non-centrosymmetric superconductors in the family of Heusler compounds. The objective of this study is to search for and investigate such quaternary derivatives of Heusler compounds, particularly with respect to superconductivity. Several compounds were identified by carrying out calculations from first principles and superconductivity was observed in experiments conducted on AuPdScAl and AuPtScIn at the critical temperatures of 3.0 and 0.96 K, respectively. All investigated compounds had a valence electron count of 27, which is also the case in centrosymmetric Heusler superconductors.

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“…The measured value of P is 13 % and agrees with well with the calculated spin polarization of the density of states at the Fermi energy (see Supplement). The transport polarization will be different due to different effective masses of minority and majority electrons 33 .…”

Section: Transport Propertiesmentioning

confidence: 99%

A New Highly Anisotropic Rh‐Based Heusler Compound for Magnetic Recording

Fecher

et al. 2020

Advanced Materials

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The development of high‐density magnetic recording media is limited by superparamagnetism in very small ferromagnetic crystals. Hard magnetic materials with strong perpendicular anisotropy offer stability and high recording density. To overcome the difficulty of writing media with a large coercivity, heat‐assisted magnetic recording was developed, rapidly heating the media to the Curie temperature Tc before writing, followed by rapid cooling. Requirements are a suitable Tc, coupled with anisotropic thermal conductivity and hard magnetic properties. Here, Rh2CoSb is introduced as a new hard magnet with potential for thin‐film magnetic recording. A magnetocrystalline anisotropy of 3.6 MJ m−3 is combined with a saturation magnetization of μ0Ms = 0.52 T at 2 K (2.2 MJ m−3 and 0.44 T at room temperature). The magnetic hardness parameter of 3.7 at room temperature is the highest observed for any rare‐earth‐free hard magnet. The anisotropy is related to an unquenched orbital moment of 0.42 μB on Co, which is hybridized with neighboring Rh atoms with a large spin–orbit interaction. Moreover, the pronounced temperature dependence of the anisotropy that follows from its Tc of 450 K, together with a thermal conductivity of 20 W m−1 K−1, make Rh2CoSb a candidate for the development of heat‐assisted writing with a recording density in excess of 10 Tb in.−2.

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Theory of the Half-Metallic Heusler Compounds

Cited by 11 publications

References 142 publications

Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study

Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study

Are AuPdTM (T = Sc, Y and M = Al, Ga, In), Heusler Compounds Superconductors without Inversion Symmetry?

A New Highly Anisotropic Rh‐Based Heusler Compound for Magnetic Recording

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