Unified explanation of chemical ordering, the Slater-Pauling rule, and half-metallicity in full Heusler compounds

Faleev, Sergey V.; Ferrante, Yari; Jeong, Jaewoo; Samant, Mahesh G.; Jones, Barbara; Parkin, Stuart S. P.

doi:10.1103/physrevb.95.045140

Cited by 58 publications

(30 citation statements)

References 24 publications

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“…5 shows the DOS of cubic phase and corresponding tetragonal phase for the inverse Mn 2 YGa with Y=Mn,Fe,Co,Ni,Cu. As seen in Fig 5(a) the cubic Mn 3 Ga has a peak at E F in the majority DOS and the so-called SP valley [23] in minority DOS that is responsible for predicted Slater-Pauling behaviour of magnetic moments in many cubic Heusler compounds. The peak in the majority DOS just below E F originates from the van Hove singularity associated with doublydegenerate e g bands at the Γ-point [13].…”

Section: Tetragonal Distortion In Compounds Of Mn2ygamentioning

confidence: 94%

“…3 (b)]. Thirdly, the SP valley in minority DOS (with E F within this valley) more frequently occur for Heuslers with X=Mn,Fe as compared to heavier X=Co,Ni [23]. As a result, the peaks in both minority and majority DOS for many compounds with X=Fe,Ru are rarely located near E F that explains large number of stable cubic phases in these compounds.…”

Section: Probability Of Tetragonal Distortion For Different Classementioning

confidence: 99%

“…The peakand-valley character of the DOS of Heusler compounds is a consequence of the highly localized d-bands (see Ref. [23] for general description of bands in cubic Heuslers) and the van Hove singularities at the band edges of these d-bands. From the analysis of the 286 compounds we conclude that the main reason why so many Heusler compounds have a tetragonal distortion is the peak-and-valley character of the DOS in the cubic phases in conjunction with a "smooth shift" of the majority or/and minority DOS relative to E F when valence electrons are added to the system.…”

Section: B Probability Of High Dos(ef ) In Cubic Phase and Reasons Fmentioning

confidence: 99%

“…As N V is increased by 1 from Mn 3 Ga to Mn 2 FeGa [ Fig 5 (b)], the SP valley in minority DOS does not shift relative to E F (in general, E F is 'sticky' with respect to the SP valley [23], since the position of E F within the valley is energetically-favorable), while the majority DOS shifts to lower energies. The DOS peak that was at E F + 0.5 eV in Mn 3 Ga is now exactly at E F in Mn 2 FeGa.…”

Section: Tetragonal Distortion In Compounds Of Mn2ygamentioning

confidence: 99%

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Origin of the Tetragonal Ground State of Heusler Compounds

et al. 2017

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In the present work we describe the general mechanism of tetragonal distortion in Heusler compounds X2YZ. From 286 compounds studied using density functional theory (DFT) 62% were found to be tetragonal at zero temperature. Such a large share of compounds with tetragonal distortions can be explained by the peak-and-valley character of density of states (DOS) of these compounds in cubic phase (arising from localized d-bands and van Hove singularities) in conjunction with a smooth shift of peaky DOS structure relative to the Fermi energy, EF , when valence electrons are added to the system. A shift of DOS in Y or Z-series leads to alternation of stable and nonstable cubic phases depending on the value of DOS at EF in the cubic phase. Groups of compounds with a large share of tetragonal distortions are identified and explained.

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Section: Tetragonal Distortion In Compounds Of Mn2ygamentioning

confidence: 94%

Section: Probability Of Tetragonal Distortion For Different Classementioning

confidence: 99%

Section: B Probability Of High Dos(ef ) In Cubic Phase and Reasons Fmentioning

confidence: 99%

Section: Tetragonal Distortion In Compounds Of Mn2ygamentioning

confidence: 99%

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Origin of the Tetragonal Ground State of Heusler Compounds

et al. 2017

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“…The on-going research on the modelling of novel materials plays a key role in the advancements in this research field as it allows anà-la-carte design of materials for specific applications [2]. In this respect, Heusler compounds [3,4,5] are widely studied due to the variety of magnetic properties exhibited, in particular, in combination with the half-metallicity [6,7,8,9,10,11,12]. Apart from halfmetallic Heusler compounds, also the ones being magnetic semiconductors are of interest for spintronics and magnetoelectronics [13].…”

Section: Introductionmentioning

confidence: 99%

A first-principles DFT+ GW study of spin-filter and spin-gapless semiconducting Heusler compounds

Taş

Şaşıoğlu

Friedrich

et al. 2017

Journal of Magnetism and Magnetic Materials

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Among Heusler compounds, the ones being magnetic semiconductors (also known as spin-filter materials) are widely studied as they offer novel functionalities in spintronic and magnetoelectronic devices. The spin-gapless semiconductors are a special case. They possess a zero or almost-zero energy gap in one of the two spin channels. We employ the GW approximation to simulate the electronic band structure of these materials. Our results suggest that in most cases the use of GW self energy instead of the usual density functionals is important to accurately determine the electronic properties of magnetic semiconductors.

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Half‐Metallic Full‐Heusler and Half‐Heusler Compounds with Perpendicular Magnetic Anisotropy

Faleev

Filippou

Garg

et al. 2023

Physica Status Solidi (b)

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Herein, a mechanism is proposed as to how thin films formed from a Heusler compound can simultaneously have both perpendicular magnetic anisotropy (PMA) and be half‐metallic. It is proposed that a thin film formed from a half‐metallic full‐Heusler or half‐Heusler compound that is cubic in the bulk can undergo a tetragonal distortion by adopting the lattice constant of the underlayer material during the thin film deposition process. The value of this distortion can be tuned by using underlayer materials with different in‐plane lattice constants. The distortion can thereby be optimized so that it is large enough to give rise to sufficient PMA, while, simultaneously, small enough to retain the half‐metallic properties (and, therefore, high tunneling magnetoresistance properties) of the Heusler compound. Density functional theory (DFT) calculations that are carried out for 90 full‐Heuslers and 147 half‐Heuslers that have been identified in the literature as half‐metals show that of these, 14 full‐Heusler and 59 half‐Heusler compounds display both half‐metallicity and PMA for optimal tetragonal distortions.

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Unified explanation of chemical ordering, the Slater-Pauling rule, and half-metallicity in full Heusler compounds

Cited by 58 publications

References 24 publications

Origin of the Tetragonal Ground State of Heusler Compounds

Origin of the Tetragonal Ground State of Heusler Compounds

A first-principles DFT+ GW study of spin-filter and spin-gapless semiconducting Heusler compounds

Half‐Metallic Full‐Heusler and Half‐Heusler Compounds with Perpendicular Magnetic Anisotropy

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