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Mn-Ga alloys show promise for spintronic applications based on their tunable saturation magnetization (Ms) and goldilocks region perpendicular magnetic anisotropy (Ku).1 Thin films with perpendicular magnetic anisotropy have potential as low-dimensional highly reliable spintronic devises.2-5 The task remains to optimize magnetic properties for applications as a function of composition and dimensionality. In this study we attempt to understand the impact of composition on magnetic properties of Mn-Ga systems in the D022 structure. Density Functional Theory (DFT) calculations are used to study the role of vacancies on Ms and Ku of Mn-Ga family of alloys. While the DFT calculations capture the general trends seen in experiments, they are unable to quantitatively predict Ms and Ku with sufficient accuracy. This is attributed to the inherent complexities in the thin film growth of Mn-Ga systems, where the variations in Ms and Ku show a strong dependence on the growth variables. Machine Learning (ML) is implemented as a low-cost alternative to DFT, where we train and validate data-driven models based on Ms and Ku data compiled from surveying experimental literature. The ML models enable rapid predictions of Ms and Ku for previously unexplored compositions. New compositions are identified with implications in emerging spintronics applications.References: 1) H. Kurt, K. Rode, M. Venkatesan, P. Stamenov, PHYSICAL REVIEW B 83, 020405(R) (2011) 2) S. Iwasaki and K. Ouchi, IEEE Trans. Magn. 14, 849 (1978) 3) P. F. Carcia, J. Appl. Phys. 63, 5066 (1988) 4) T. Seki, T. Shima, K. Takanashi, Y. Takanashi, E. 82, 2461 (2003) 5) S. N. Piramanayagam, J. Appl. Phys. 102, 011301 (2007).

MMM 2020

Density Functional Theory and Machine Learning Guided Study of Mn-Ga Alloys with Targeted Magnetic Properties

The 65th Annual Conference on Magnetism and Magnetic Materials (MMM 2020) was held in a virtual form. The COVID-19 pandemic, with its associated uncertainty about international travel and the ability to gather in large groups, meant that the Steering Committee decided to cancel the face-to-face meeting that had been planned in Palm Beach, Florida November 2-6, 2020.

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technical paper

Weyl semimetals combine both topological and semimetallic effects in their transport of fermions through both bulk and surface states, making them excellent candidates for transverse thermomagnetic transport via the Nernst effect. The Nernst effect is a thermoelectric phenomenon requiring a magnetic field. A temperature gradient is applied to a sample, and the sample is placed in an external magnetic field orthogonal to the temperature gradient. The charge carriers, moving parallel to the temperature gradient, now experience a Lorentz force due to the cross product of the magnetic field and the temperature gradient. An electric field is produced in the mutually perpendicular direction. Single-crystal NbP has shown an unprecedentedly large Nernst thermopower at high magnetic fields, exceeding 800 μV K-1 at 109 K and 9 T [1]. Bulk polycrystalline NbP maintains a large Nernst thermopower, although its magnitude is decreased by approximately a factor of 8 under similar circumstances. Due to the high electrical conductivity of the material, polycrystalline NbP’s Nernst power factor is determined to be 35 x 10-4 W m-1 K-2 at 9 T and 136 K, which is comparable to that of state-of-the-art thermoelectric materials [2]. This high conversion of thermal-to-electrical energy in NbP has been determined as due to the chemical potential’s location near linear, Dirac band crossing points (called Weyl points), giving access to many mobile holes and electrons. These initial results of transverse thermomagnetic transport in both single-crystal and polycrystalline NbP motivate further study to elucidate Weyl fermion transport and the length scales over which it is effective and dominant. Here, we present a grain size study on bulk polycrystalline samples of NbP, where different annealing times result in different grain sizes. Via microstructural characterization and thermomagnetic transport measurements, we can begin to determine the effects of grain size on transport in Weyl semimetals.References: [1] S. J. Watzman et al. Phys. Rev. B 97(16), 161404(R) (2018). [2] C. Fu et al. Energy Environ. Sci. 11(10), 2813-2830 (2018).

Grain Size Dependence of Transverse Thermomagnetic Transport in the Weyl Semimetal NbP

Weyl semimetals (WSMs) are a newly discovered class of quantum materials which can host a number of massless quasiparticles called Weyl fermions. One of the most unique properties of WSMs is the chiral anomaly – a pair of Weyl nodes of opposite chirality acts as source and drain of electrons in the presence of non-perpendicular electric and magnetic fields. To date, the most remarkable phenomenon induced by the chiral anomaly is the longitudinal negative magnetoresistance, which is a linear response effect. In this work, we theoretically investigate the transport properties of WSMs in the nonlinear regime and predict a novel nonlinear Hall effect in tilted non-centrosymmetric Weyl semimetals. Intuitively, a steady-state density difference between a pair of Weyl nodes is established when the chiral pumping and internode relaxation reach a balance, which conspires with the anomalous velocity to give rise to this nonlinear Hall effect. Taking the semiclassical Boltzmann approach, we find that the nonlinear Hall conductivity scales linearly with both the electric and magnetic fields, and depends critically on the tilting of the Weyl cones in both type-I and type-II WSMs. For a pair of Weyl cones that are un-tilted or oppositely tilted, the chiral-anomaly-induced nonlinear Hall current vanishes because it is forbidden by a mirror symmetry. We also show that this effect does not rely on a finite Berry curvature dipole, in contrast to the intrinsic quantum nonlinear Hall effect that was proposed to occur in time-reversal invariant materials [1].References: [1] I. Sodemann and L. Fu, Phys. Rev. Lett. 115, 216806 (2015).

Chiral-Anomaly-Induced Nonlinear Hall Effect in Tilted Weyl Semimetals

We have investigated various electronic transport properties such as the anisotropic magnetoresistance, planar Hall effect, and anomalous Hall effect in kagome Fe3Sn2, which has been predicted to be a type II Weyl metal. Based on magnetortransport, we determine the spin reorientation transition to peak at 120 K and coexistence of both out of plane and in plane phases at temperatures around the spin reorientation, indicative of a first order phase transition. In planar Hall effect, we discover a field antisymmetric contribution in addition to the standard field symmetric contribution. This field antisymmetric planar Hall effect has an in-plane 3-fold rotational symmetry, which is distinctively different from the symmetric counterpart. Furthermore, the temperature and field dependence of the field antisymmetric contribution is different from both the symmetric planar Hall effect and anomalous Hall effect, pointing to a different origin. A linear and antisymmetric planar Hall effect is predicted to be present in the case of non-magnetic Weyl semimetals. The experimental signatures in our case fit well with the prediction in addition to reflecting contributions from its ferromagnetism. As the magnetization of Fe3Sn2 has a 3-fold rotational degeneracy, the associated band structure and Weyl nodes determined by the magnetization direction owing to the spin-orbit coupling will have accordingly a 3-fold rotational degeneracy giving rise to the 3-fold antisymmetric PHE. We thus propose that the antisymmetric PHE that we discovered is the realization of an antisymmetric and linear planar Hall effect due to the presence of Weyl nodes near the Fermi level in a time reversal symmetry broken system. Our finding offers a promising route for macroscopically probing Weyl systems.References: [1] Neeraj Kumar, Y. Soh, Yihao Wang, et al., Anomalous planar Hall effect in a kagome ferromagnet, arXiv:2005.14237 (2020). [2] Nandy, S., G. Sharma, A. Taraphder, et al., Chiral Anomaly as the Origin of the Planar Hall Effect in Weyl Semimetals. Phys Rev Lett, 119(17): p. 176804 (2017). [3] M. Yao, H. Lee, N. Xu, et al., Switchable Weyl nodes in topological Kagome ferromagnet Fe3Sn2, arXiv:1810.01514 (2018).

Anomalous planar Hall effect in predicted type II Weyl Fe3Sn2

YbPtBi is a half Heusler alloy with claimed properties of topological Weyl nodes and chiral anomaly; antiferromagnetism from the RKKY coupling of localized Yb f-electrons at low temperatures; and heavy fermion behaviour as those localized f-electrons interact with the conduction bands [1,2]. So far only bulk crystals have been grown of YbPtBi with no published work on thin films. By using c-plane sapphire the half Heusler alloy has an epitaxially relationship of YbPtBi(111)||Al2O3(0001) and YbPtBi(110)||Al2O3(1100). With thin films we could have to option of induced strain, device fabrication and many other thin films manipulation techniques. In this work, we present a study of epitaxially grown YbPtBi thin films that grew as triangular islands with matched faceted edge orientations. The structure is confirmed to be epitaxial from x-ray diffraction and cross-sectional transmission electron microscopy. We also measure the electrical transport properties and find a non-metallic ρ(T) similar to other semimetals RePtBi (Re=Gd, Ce, Sm) half Heusler Alloy, although different from bulk YbPtBi. We measured a negative longitudinal magnetoresistance and the temperature dependence of an apparent chiral anomaly (Fig: a,b). Both of which are indicators of a possible Weyl semimetal state. We also obversed a large hysteretic MR at very low temperatures, 250 mK, not previously seen in YbPtBi.References: [1] C. Y. Guo, F. Wu, Z. Z. Wu, M. Smidman, C. Cao, A. Bostwick, C. Jozwiak, E. Rotenberg,Y. Liu, F. Steglich, and H. Q. Yuan, Nature Communications. 9, 4622 (2018) [2] B. G. Ueland, A. Kreyssig, E. D. Mun, J. W. Lynn, L. W. Harriger, D. K. Pratt, K. Prokeš, Z. Hüsges, R. Toft-Petersen, S. Sauerbrei, S. M. Saunders, Y. Furukawa, S. L. Bud’ko, R. J.McQueeney, P. C. Canfield, and A. I. Goldman, Phys. Rev. B. 99, 184431 (2019)

Epitaxial Growth Of The Weyl Semimetal YbPtBi (111) On C-plane Sapphire By Co-Sputtering

The magnetic properties of van der Waals magnetic topological insulators MnBi2Te4 and MnBi4Te7 are investigated by magneto-transport measurements. We evidence that the relative strength of the inter-layer exchange coupling J to the uniaxial anisotropy K controls a transition from an A-type antiferromagnetic order to a ferromagnetic-like metamagnetic state. A bi-layer Stoner-Wohlfarth model allows us to describe this evolution, as well as the typical angular dependence of specific signatures, such as the spin-flop transition of the uniaxial antiferromagnet and the switching field of the metamagnet. In micron-size magnets, the single-domain switching-field astroid are however partly truncated by the nucleation of domain walls along the easy-axis direction.References: A. Tan, V. Labracherie, N. Kunchur, A. U. B. Wolter, J. Cornejo, J. Dufouleur, B. Büchner, A. Isaeva and R. Giraud Metamagnetism of Weakly Coupled Antiferromagnetic Topological Insulators. Phys. Rev. Lett. 124, 197201. (2020)

Meta-Magnetism of Weakly-Coupled Antiferromagnetic Topological Insulators

The rare earth nitride series of intrinsic ferromagnetic semiconductors offers a rich selection of spin-orbit systems in which to study electrical transport and magnetic phenomenon, the various Hall effects being one of the many meeting places of these[1,2]. The central member of the series GdN (8S7/2) has a strong spin only magnetisation and relatively simple band structure, dominated by the Gd 5d conduction band and N 2p valence band. Electron doping is routinely achieved via the inclusion of nitrogen vacancies. Here we report on 'anomalous' Hall effect data in heavily doped GdN, which show an apparent change of sign of the dominant charge carrier as the sample is cooled through the ferromagnetic transition, while the anomalous Hall effect retains the negative sign of electron doped GdN. We will discuss these in the context of the calculated band structures of stoichiometric and heavily doped GdN.References: [1] W. F. Holmes-Hewett, R. G. Buckley, B. J. Ruck, F. Natali and H. J. Trodahl, 4f conduction in the magnetic semiconductor NdN, Phys. Rev. B. 100, 195119 (2019) [2] W. F. Holmes-Hewett, F. H. Ullstad, B. J. Ruck, F. Natali and H. J. Trodahl, Anomalous Hall effect in SmN: Influence of orbital magnetism and 4f band conduction, Phys. Rev. B. 98, 235201 (2018)

Anomalous Hall effects in rare earth nitrides

Spin polarization in nonmagnetic materials originates from the break of inversion crystalline symmetry that could occur globally or locally. Centrosymmetric (CS) nonmagnetic materials with hidden spin polarization induced by non-CS site symmetries and spin-orbit coupling are promising candidates for spintronic applications, in light of the zero net spin polarization and modulatable spin effects hidden in the local structures. There is, however, an open issue regarding the possible spin splitting induced by broken inversion symmetry at the sample surface. Therefore, it is critical to perform combined experimental and theoretical studies on centrosymmetric TMDC materials such as 2H-MoTe2 to explore the mechanism of the hidden spin polarization. 2H-MoTe2 crystallizes in a trigonal prismatic arrangement with an in-plane lattice constant of 3.517 Å and an out-of-plane lattice constant of 13.962 Å. The unit cell of it is centrosymmetry, but the monolayer has non-centrosymmetric structure. With the virtue of low detection depth of spin-ARPES (<6 Å with He-I), a large spin splitting of 236 meV and opposite spin polarizations up to 80% along out-of-plane direction (z axis) in K and K′ valleys were observed, consist with the density functional theory (DFT) calculations. We further found from the DFT calculations that a medium dipole field mimicked the surface symmetry breaking in ARPES measurements induces negligible variation of spin polarization, confirming that the measured spin effects originate from the intrinsic hidden spin polarization in 2H-MoTe2. The large spin splitting and net spin polarization found in spin-ARPES experiments also suggest that the hidden spin effects in inversion symmetric layered compounds can be used to generate large spin splitting on the surfaces in the absence of strong dipole field. Our combinatorial experimental and theoretical studies clarify the existence of hidden spin polarization in the centrosymmetric materials and opens the way of designing novel functional materials with coexisting hidden spin polarization and other hidden effects, such as hidden orbital polarization and hidden Berry curvature, for the energy efficient spintronics applications.

Direct observation of hidden spin polarization in 2H-MoTe2

Magnetic impurities in metals spin polarize their surroundings. This Ruderman-Kittel-Kasuya-Yosida (RKKY) polarization has been fundamental in the understanding of interactions in magnetic atoms and layers. When the impurity is heavy and magnetic, its large atomic spin-orbit coupling unquenches the orbital momentum. This is the case of lanthanide atoms, which have a significant orbital momentum responsible for their strong magnetocrystalline anisotropy. Recent utilization of this atomic spin-orbit coupling in spintronics include the perpendicular magnetic anisotropy of thulium iron garnet (TIG) films [1-4], the voltage-controlled magnetic anisotropy of interfacial rare-earth ions [5-6], and double compensation points of ferrimagnets [7]. In this presentation, we study lanthanide impurities in simple metals. The lanthanide orbital momentum couples to conduction electrons via the so-called skew scattering and induces a rotational current [8]. The predicted current has an orbital momentum density very similar to the RKKY one, with an algebraic decay and oscillations at twice the Fermi wavenumber. In addition to the charge density profile, we compute the observable effects, namely the Oersted magnetic field and Knight shift.References: [1] M. Kubota, A. Tsukazaki, F. Kagawa, K. Shibuya, Y. Tokunaga, M. Kawasaki, and Y. Tokura, APEX 5, 103002 (2012). [2] C. Tang, P. Sellappan, Y. Liu, Y. Xu, J. E. Garay, and J. Shi, Phys. Rev. B 94, 140403(R) (2016). [3] C. N. Wu, C. C. Tseng, Y. T. Fanchiang, C. K. Cheng, K. Y. Lin, S. L. Yeh, S. R. Yang, C. T. Wu, T. Liu, M. Wu, M. Hong, and J. Kwo, Sci. Rep. 8, 11087 (2018). [4] C. O. Avci, A. Quindeau, C.-F. Pai, M. Mann, L. Caretta, A. S. Tang, M. C. Onbasli, C. A. Ross, and G. S. D. Beach, , Nat. Mat. 16, 309 (2017). [5] A. O. Leon, A. B. Cahaya, and G. E. W. Bauer, Phys. Rev. Lett. 120, 027201 (2018). [6] AO Leon, GEW Bauer, accepted by Journal of Physics: Condensed Matter. [7] M. Imai, H. Chudo, M. Ono, K. Harii, M. Matsuo, Y. Ohnuma, S. Maekawa, and E. Saitoh, Appl. Phys. Lett. 114, 162402 (2019). [8] A. B. Cahaya, A. O. Leon, M. Rahimi Aliabad, G. E. W. Bauer, arXiv:2006.13024

Rotational currents around lanthanide dopants in simple metals

The signature of magnetism without having a ferromagnet in the sample stack is both novel and fascinating from fundamental research point of view. It is possible to alter the electronic states of non-ferromagnetic materials (Cu, Mn, Sc, Pt) to overcome the Stoner criterion and make them ferromagnetic at room temperature1,2. In this context it is desired to quantify the magnetic moment at the interface of such non-FM/OSC. We have studied the Cu/C60 heterostructure and quantified the magnetic moment induced in Cu using X-ray magnetic circular dichroism (XMCD) sum rules. The multilayer of Cu/C60 were prepared on Si (100) substrate without breaking the vacuum using DC magnetron sputtering and thermal evaporation for Cu and C60, respectively. SQUID magnetometry on sample S1:(Si(100)/Ta(5nm)/C60(8nm)/Cu(1.8nm)/C60(4nm)/Ta(2nm)) and S2:(Si(100)/Ta(5nm)/C60(16nm)/[Cu(1.8nm)/C60(8nm)]x2/Ta(2nm)) exhibit a clear ferromagnetic hysteresis even in the absence of any ferromagnetic element in the sample stack. The induced magnetic moment in the samples is corroborated to the charge transfer and the molecular coupling between the metal (Cu) and carbon. The origin of the charge state of C60 to a reconstructed interface is due to (4 4) 7-atom vacancy holes in the surface3. The possible reason of this induced magnetic moment is hybridization between dcu and pC60 orbitals1. In order to evaluate the spinterfacial magnetic moment, XMCD has been performed on the samples. Figure1 shows the XAS and XMCD spectra of the samples. The XAS spectra do not exactly match with Cu. The reason behind such misalignment is the hybridization between Cu and C60. Due to the charge transfer at the reconstructed Cu/C60 interface the density of state of Cu has been modified and exhibits ~ 0.01 μB /atom magnetic moment4. Our understanding of the interface between the NM/OSC heterostructures may bring the new insights to the field of organic spintronics.References: 1. F. Al Ma'Mari et.al., Nature 524, 69 (2015). 2. F. Al Ma’Mari et al., PNAS, 1620216114 (2017). 3. W.W.Pai et.al., PRL 104, 036103 (2010). 4. P. Sharangi et al., (unpublished)

Quantifying induced moment in non-magnetic Cu – C60 interfaces via x-ray magnetic circular dichroism

How strong correlations drive quantum states of matter with nontrivial topology is an outstanding issue in contemporary condensed matter physics. This talk will provide an overview and discuss the latest development on Weyl-Kondo semimetal, which has been concurrently advanced by theoretical [1,2] and experimental [3,4,5] studies. The theoretical work addressed a nonsymmorphic Anderson lattice model that breaks the inversion symmetry while preserving the time-reversal symmetry, whereas the experimental effort focused on the non-magnetic non-centrosymmetric and non-symmorphic heavy fermion semimetal Ce3Bi4Pd3. The salient signatures of the Weyl-Kondo semimetal include a correlation enhanced specific heat C=ΓT3 [3], and a giant zero-magnetic-field Hall response and even-in-field Hall effects [4]. The latest high magnetic field experiments observed a two-stage topological phase transition, from Weyl-Kondo semimetal to Kondo insulator to heavy-fermion metal [5]. To bridge the latest experiments and our theoretical work, we investigated the aforementioned Anderson lattice model in the presence of a Zeeman coupling. Tuning both the Zeeman coupling and the inversion-symmetry-breaking potential controls the position and number of Weyl nodes in the Brillouin zone, and several topologically distinct phases emerge in this model.References: [1] H.-H. Lai, S. E. Grefe, S. Paschen, and Q. Si, Proc. Natl. Acad. Sci. U.S.A. 115, 93 (2018). [2] S. E. Grefe, H.-H. Lai, S. Paschen, and Q. Si, Phys. Rev. B, 101, 075138 (2020). [3] S. Dzsaber, L. Prochaska, A. Sidorenko, G. Eguchi, R. Svagera, M. Waas, A. Prokofiev, Q. Si, and S. Paschen, Phys. Rev. Lett. 118, 246601 (2017). [4] S. Dzsaber, X. Yan, G. Eguchi, A. Prokofiev, T. Shiroka, P. Blaha, O. Rubel, S. E. Grefe, H.-H. Lai, Q. Si, and S. Paschen., arXiv preprint arXiv:1811.02819, (2018). [5] S. Dzsaber, D. A. Zocco, A. McCollam, F. Weickert, R. McDonald, M. Taupin, X. Yan, A. Prokofiev, L. M. K. Tang, B. Vlaar, et al., arXiv preprint arXiv:1906.01182 (2019).

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Density Functional Theory and Machine Learning Guided Study of Mn-Ga Alloys with Targeted Magnetic Properties

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