Chemical-substitution-driven giant anomalous Hall and Nernst effects in magnetic cubic Heusler compounds

Abstract

Chemical substitution efficiently optimizes the physical properties of Heusler compounds, especially their anomalous transport properties, including anomalous Hall conductivity (AHC) and anomalous Nernst conductivity (ANC). This study systematically investigates the effect of chemical substitution on AHC and ANC in 1493 magnetic cubic Heusler compounds using high-throughput first-principles calculations. Notable trends emerge in Co- and Rh-based compounds, where chemical substitution effectively enhances the AHC and ANC. Intriguingly, certain chemically substituted candidates exhibit outstanding enhancement in AHCs and ANCs, such as (Co${}_{0.8}$Ni${}_{0.2}$)${}_2$FeSn with considerable AHC and ANC values of $-2567.78$ S cm${}^{-1}$ and $8.27$ A m${}^{-1}$K${}^{-1}$, respectively, and (Rh${}_{0.8}$Ru${}_{0.2}$)${}_2$MnIn with an AHC of $1950.49$ S cm${}^{-1}$. In particular, an extraordinary ANC of $8.57$ A m${}^{-1}$K${}^{-1}$ is identified exclusively in Rh${}_2$Co${}_{0.7}$Fe${}_{0.3}$In, nearly double the maximum value of $4.36$ A m${}^{-1}$K${}^{-1}$ observed in the stoichiometric Rh${}_2$CoIn. A comprehensive band structure analysis underscores that the notable enhancement in ANC arises from the creation and modification of the energy-dependent nodal lines through chemical substitution. This mechanism generates a robust Berry curvature, resulting in significant ANCs. These findings emphasize the pivotal role of chemical substitution in engineering high-performance materials, thereby expanding the horizons of transport property optimization within Heusler compounds.

arXiv comment15 pages, 8 figures

References in corpus (43)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Berry Phase Effects on Electronic Properties
• Maximally-localized generalized Wannier functions for composite energy bands
• Anomalous Hall effect
• Optimized norm-conserving Vanderbilt pseudopotentials
• WannierTools: An open-source software package for novel topological materials
• Maximally-localized Wannier functions for entangled energy bands
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• First Principles Calculation of Anomalous Hall Conductivity in Ferromagnetic bcc Fe
• The virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites
• Magnetic Weyl Semimetal Phase in a Kagome Crystal
• Large anomalous Nernst effect at room temperature in a chiral antiferromagnet
• Berry phase effect in anomalous thermoelectric transport
• Berry phase correction to electron density of states in solids
• Universal Scaling Behavior of Anomalous Hall Effect and Anomalous Nernst Effect in Itinerant Ferromagnets
• Giant anomalous Nernst effect and quantum-critical scaling in a ferromagnetic semimetal
• Discovery of topological Weyl fermion lines and drumhead surface states in a room temperature magnet
• Zero-field Nernst effect in a ferromagnetic kagome-lattice Weyl-semimetal Co3Sn2S2
• Anomalous Nernst effect beyond the magnetization scaling relation in the ferromagnetic Heusler compound Co${}_2$MnGa
• Anomalous Nernst and Righi-Leduc effects in Mn${}_3$Sn: Berry curvature and entropy flow
• Mott Relation for Anomalous Hall and Nernst effects in Ga1-xMnxAs Ferromagnetic Semiconductors
• Symmetry-imposed shape of linear response tensors
• Anomalous transport due to Weyl fermions in the chiral antiferromagnets Mn${}_3$$X$, $X$ = Sn, Ge
• Giant anomalous Nernst effect in the magnetic Weyl semimetal Co3Sn2S2
• Transverse thermoelectric generation using magnetic materials
• Fermi level tuning and atomic ordering induced giant anomalous Nernst effect in Co2MnAl1-xSix Heusler alloy
• Tailoring magnetocaloric effect in all-d-metal Ni-Co-Mn-Ti Heusler alloys: a combined experimental and theoretical study
• Spin-polarized Weyl cones and gigantic anomalous Nernst effect in ferromagnetic Heusler films
• Anomalous transverse response of Co${}_2$MnGa and universality of the room-temperature ${\alpha }_{ij}^A/{\sigma }_{ij}^A$ ratio across topological magnets
• High spin polarization of the anomalous Hall current in Co-based Heusler compounds
• Disorder-Induced Elevation of Intrinsic Anomalous Hall Conductance in an Electron-Doped Magnetic Weyl Semimetal
• Observation of anomalous Ettingshausen effect and large transverse thermoelectric conductivity in permanent magnets
• Creating Weyl nodes and controlling their energy by magnetization rotation
• Scattering-Independent Anomalous Nernst Effect in Ferromagnets
• Automated high-throughput Wannierisation
• Large anomalous Hall and Nernst effect from nodal line symmetry breaking in Fe${}_2$MnX (X=P,As,Sb)
• Characterization of topological band structures away from the Fermi level by anomalous Nernst measurements
• Anomalous Hall effect and current spin polarization in Co${}_2$FeX (X = Al, Ga, In, Si, Ge, and Sn) Heusler compounds: A systematic {\it ab initio} study
• Anomalous Hall effect from gapped nodal line in Co2FeGe Heusler compound
• Enhancement of transverse thermoelectric conductivity originating from stationary points in nodal line
• First-principles investigation of magnetic and transport properties in hole-doped shandite compounds Co${}_3$In${}_x$Sn${}_{2-x}$S${}_2$
• Topological Hall effect arising from the mesoscopic and microscopic non-coplanar magnetic structure in MnBi
• Intrinsic and extrinsic anomalous transport properties of Heusler ferromagnets Fe${}_2$CoAl and Fe${}_2$NiAl from first principles