Probing hole-doping of the weak antiferromagnet TiAu with first principles methods

Milena, Mathew,; Goh, Wen Fong; Pickett, Warren E.

doi:10.1088/1361-648x/aaf689

Cited by 4 publications

(4 citation statements)

References 32 publications

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“…Among the wFM, several studies have been performed on ZrZn 2 [4,5], Ni 3 Al [6][7][8][9][10], Fe 2 N [11,12] and AsNCr 3 [13]. wAFM are even less common than wFM and have been observed in some compounds like TiBe 2 [14][15][16], TiAu [17][18][19][20] and UN [21]. Weak itinerant magnets are generally characterized by high transition temperatures and low magnetic moments related to their particular electronic properties.…”

Section: Introductionmentioning

confidence: 99%

Relation between the weak itinerant magnetism inA₂Ni₇compounds (A = Y, La) and their stacked crystal structures

Crivello

Paul‐Boncour

2020

J. Phys.: Condens. Matter

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The weak itinerant magnetic properties of A2Ni7 compounds with A = {Y, La} have been investigated using electronic band structure calculations in the relation with their polymorphic crystal structures. These compounds crystallizes in two structures resulting from the stacking of two and three blocks of [A2Ni4 + 2 ANi5] units for hexagonal 2H-La2Ni7 (Ce2Ni7 type) and rhombohedral 3R-Y2Ni7 (Gd2Co7 type) respectively. Experimentally, 2H-La2Ni7 is a weak itinerant antiferromagnet whereas 3R-Y2Ni7 is a weak itinerant ferromagnet. From the present first principles calculation within non-spin polarized state, both compounds present an electronic density of state with a sharp and narrow peak centered at the Fermi level corresponding to flat bands from 3d-Ni. This induces a magnetic instability and both compounds are more stable in a ferromagnetic (FM) order compared to a paramagnetic state (ΔE ≈ -35 meV/f.u.). The magnetic moment of each of the five Ni sites varies with their positions relative to the [A2Ni4] and [ANi5] units: they are minimum in the [A2Ni4] unit and maximum at the interface between two [ANi5] units. For 2H-La2Ni7, an antiferromagnetic (AFM) structure has been proposed and found with an energy comparable to that of the FM state. This AFM structure is described by two FM unit blocks of opposite Ni spin sign separated by a non-magnetic layer at z = 0 and ½. The Ni (2a) atoms belonging to this intermediate layer are located in the [La2Ni4] unit and are at a center of symmetry of the hexagonal cell (P63/mmc) where the resultant molecular field is cancelled. Further non-collinear spin calculations have been performed to determine the Ni moment orientations which are found preferentially parallel to the c axis for both FM and AFM structures.

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Section: Introductionmentioning

confidence: 99%

Relation between the weak itinerant magnetism inA₂Ni₇compounds (A = Y, La) and their stacked crystal structures

Crivello

Paul‐Boncour

2020

J. Phys.: Condens. Matter

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“…An anomalous magnetic behaviour in the weak antiferrormagnet TiAu upon hole doping is described in Ref. 30, reporting a (quantum-)critical coexistence between itinerant and local moments.…”

Section: Articles In This Issuementioning

confidence: 98%

“…Podloucky and Redinger [28] study in detail the stability and magnetic properties of different MnX compounds, and point out severe limitations encountered by standard exchange-correlation functionals in describing these systems. An anomalous magnetic behaviour in the weak antiferrormagnet TiAu upon hole doping is described in [29], reporting a (quantum-)critical coexistence between itinerant and local moments.…”

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confidence: 99%

Special issue on novel superconducting and magnetic materials

Bernardini

Boeri

Floris

et al. 2019

J. Phys.: Condens. Matter

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Superconductivity and magnetism-and their entanglement in a single material-are among the most studied phenomena in condensed matter physics and continue to pose new challenges for fundamental research and exciting opportunities for technological applications. The last decade has witnessed groundbreaking discoveries in both fields: high-temperature superconductivity in compressed hydrides 1-3 , unconventional superconductivity in iron-based materials 4,5 and new types of magnetic states in spin-orbit coupled materials with topological and nematic characteristics 6. The prediction of material-specific properties and the interpretation of superconducting and magnetic phase transitions have been crucially aided by advances in ab-initio electronic structure methods within the density functional theory and its extensions 7. This special issue gathers together selected theoretical and experimental contributions on novel aspects of superconductivity and magnetism, collected in memory of Prof. Sandro Massidda. The collection aims to provide an updated view on timing issues and challenges in this active research field that have been at the hearth of Sandro's scientific interests. As commemorated in the obituary by Continenza and Colombo 8 , Sandro has dedicated his scientific work to the development and application of ab-initio computational and theoretical methods, yet never losing focus to the ultimate goal of theoretical and computational physics, that is to support, complement and understand the experimental observations.

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“…For weak itinerant ferromagnets (FM) there is unfortunately a growing body of evidence that a QCP is often entirely avoided such as for LaCrGe 3 [17][18][19], and La 5 Co 2 Ge 3 [20]. Of particular interest are weak itinerant AFM such as TiBe 2 [21][22][23], TiAu [24][25][26][27], 122 cobalt arsenides [28][29][30][31], MnSi [32,33], and LuFe 2 Ge 2 [34,35] .…”

Section: Introductionmentioning

confidence: 99%

Weak itinerant magnetic phases of La2Ni7

Wilde¹,

Sapkota²,

Tian³

et al. 2022

Preprint

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La2Ni7 is an intermetallic compound that is thought to have itinerant magnetism with small moment ( 0.15 µB/Ni) ordering below 65 K. A recent study of single crystal samples by Ribeiro et. al. [Phys. Rev. B 105, 014412 (2022)] determined detailed anisotropic H-T phase diagrams and revealed three zero-field magnetic phase transitions at T1 61.0 K, T2 56.5 K, and T3 42 K. In that study only the highest temperature phase is shown to have a clear ferromagnetic component. Here we present a single crystal neutron diffraction study determining the propagation vector and magnetic moment direction of the three magnetically ordered phases, two incommensurate and one commensurate, as a function of temperature. The higher temperature phases have similar, incommensurate propagation vectors, but with different ordered moment directions. At lower temperatures the magnetic order becomes commensurate with magnetic moments along the c direction as part of a first-order magnetic phase transition. We find that the low-temperature commensurate magnetic order is consistent with a proposal from earlier DFT calculations.

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Probing hole-doping of the weak antiferromagnet TiAu with first principles methods

Cited by 4 publications

References 32 publications

Relation between the weak itinerant magnetism inA₂Ni₇compounds (A = Y, La) and their stacked crystal structures

Relation between the weak itinerant magnetism inA₂Ni₇compounds (A = Y, La) and their stacked crystal structures

Special issue on novel superconducting and magnetic materials

Weak itinerant magnetic phases of La2Ni7

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Probing hole-doping of the weak antiferromagnet TiAu with first principles methods

Cited by 4 publications

References 32 publications

Relation between the weak itinerant magnetism inA2Ni7compounds (A = Y, La) and their stacked crystal structures

Relation between the weak itinerant magnetism inA2Ni7compounds (A = Y, La) and their stacked crystal structures

Special issue on novel superconducting and magnetic materials

Weak itinerant magnetic phases of La2Ni7

Contact Info

Product

Resources

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Relation between the weak itinerant magnetism inA₂Ni₇compounds (A = Y, La) and their stacked crystal structures

Relation between the weak itinerant magnetism inA₂Ni₇compounds (A = Y, La) and their stacked crystal structures