arXiv subjects

Jie-Xiang Yu

Publications and source records attributed to Jie-Xiang Yu.

At least 19 recordsLinked to original sources

arXiv2025

Charge disproportionation driven polar magnetic metallic double-layered perovskite Sr$_3$Co$_2$O$_7$

Strong coupling among spontaneous structural symmetric breaking, magnetism and metallicity in an intrinsic polar magnetic metal can give rise to novel physical phenomena and holds great promise for applications in spintronics. Here, we elucidate the mechanism of metallic ferroelectricity in the recently discovered polar metal Sr$_3$Co$_2$O$_7$. Our first-principles calculations reveal that both the spontaneous ferroelectric displacements and the metallicity originate from charge disproportionation of Co ions. This is characterized by an inverted ligand-field splitting of the Co $t_2g$ orbitals at one site, while the metallic behavior is preserved by the t$_2g$ orbitals at both sites. The charge disproportionation stabilizes the asymmetric phase Within the framework of the on-site Hubbard U interaction. We thus propose that in related transition metal oxides, charge disproportionation within specific orbitals can concurrently drive metallicity and ferroelectricity, enabling strong coupling between these properties. More remarkably, this mechanism allows for the coexistence of magnetism, as evidenced in Sr$_3$Co$_2$O$_7$. Our findings highlight a promising avenue for realizing polar magnetic metals and provide a new design principle for exploring multifunctional materials.

cond-mat.mtrl-sci↗

arXiv2025

Large anisotropic magnetoresistance in $\alpha$-MnTe induced by strain

$\alpha\textrm{-MnTe}$ is a p-type semiconducting altermagnet with a N\'eel temperature near $300\thinspace\textrm{K}$. Due to the altermagnetic nature, $\mathcal{PT}$ symmetry is broken, and Kramers degeneracy is lifted in the valence band maxima along the $\Gamma\textrm{-K}$ line and the A point. However, the energy difference is found to be small, and any small shift in the spectrum can dramatically change the linear-response transport properties. Here we show that a strain modulating the [0001] axis of the unit cell by $\sim\pm0.5\%$ can significantly change the transport signature by switching the thermal window between the two regions of the valence band. When the $\Gamma\textrm{-K}$ line is dominating, the planar Hall effect and the anisotropic magnetoresistance can be enhanced by an order of magnitude, with the maximum up to $\sim70\%$.

cond-mat.mtrl-sci↗

arXiv2025

Symmetry and Minimal Hamiltonian of Nonsymmorphic Collinear Antiferromagnet MnTe

$\alpha$-MnTe, an $A$-type collinear antiferromagnet, has recently attracted significant attention due to its pronounced spin splitting despite having net zero magnetization, a phenomenon unique for a new class of magnetism dubbed altermagnetism. In this work, we develop a minimal effective Hamiltonian for $\alpha$-MnTe based on realistic orbitals near the Fermi level at both the $\Gamma$ and $A$ points. Our model is derived using group representation theory, first-principles calculations, and tight-binding modeling. The resulting effective Hamiltonian exhibits qualitatively distinct electron transport characteristics between these high-symmetry points and for different in-plane N\'{e}el vector orientations along the $[11\bar{2}0]$ and $[1\bar{1}00]$ directions. Although relativistic correction of the spin-orbit coupling (SOC) is believed to be not important in altermagnets, we show the dominant role of SOC in the spin splitting and valence electrons of MnTe. These findings provide critical insights into altermagnetic electron transport in MnTe and establish a model playground for future theoretical and experimental studies.

cond-mat.mtrl-sci↗

arXiv2024

Anomalous Tunneling Magnetoresistance Oscillation and Electrically Tunable Tunneling Anisotropic Magnetoresistance in Few-layer CrPS4

Two-dimensional (2D) van der Waals (vdW) magnets with layer-dependent magnetic states and/or diverse magnetic interactions and anisotropies have attracted extensive research interest. Despite the advances, a notable challenge persists in effectively manipulating the tunneling anisotropic magnetoresistance (TAMR) of 2D vdW magnet-based magnetic tunnel junctions (MTJs). Here, we report the novel and anomalous tunneling magnetoresistance (TMR) oscillations and pioneering demonstration of bias and gate voltage controllable TAMR in 2D vdw MTJs, utilizing few-layer CrPS4. This material, inherently an antiferromagnet, transitions to a canted magnetic order upon application of external magnetic fields. Through TMR measurements, we unveil the novel, layer-dependent oscillations in the tunneling resistance for few-layer CrPS4 devices under both out-of-plane and in-plane magnetic fields, with a pronounced controllability via gate voltage. Intriguingly, we demonstrate that both the polarity and magnitude of TAMR in CrPS4 can be effectively tuned through either a bias or gate voltage. We further elucidate the mechanism behind this electrically tunable TAMR through first-principles calculations. The implications of our findings are far-reaching, providing new insights into 2D magnetism and opening avenues for the development of innovative spintronic devices based on 2D vdW magnets.

cond-mat.mes-hall↗

arXiv2024

Ultrafast dynamics of wavelength-sensitive magnons in unconventional compensated semiconducting antiferromagnet

Antiferromagnet is a promising candidate for the next generation spintronic devices, benefiting from its ultrafast dynamics and spontaneous zero stray field. However, the understanding of their ultrafast spin behaviors is lacking due to the challenges of controlling/detecting the quenched net magnetization. Unconventional compensated semiconducting antiferromagnets present strong time-reversal symmetry breaking, spin splitting in the momentum space, and suitable bandgap for optical control/detection. Thus, it is a powerful platform to uncover the ultrafast dynamics of antiferromagnets. Here, we show an exotic wavelength-dependent spin dynamic in the unconventional compensated semiconducting antiferromagnet {\alpha}-MnTe via time-resolved quadratic magneto-optical Kerr effect measurement, where the probing photon energy of the laser matches its bandgap. This direct excitation and detection of distinct magnon modes reveal varying spin behaviors and time characteristics in a broad temperature range. It originates from the spins triggered at different bands of electronic structures and is depicted in an energy transfer model among electrons, phonons, and magnons. Our study of exotic optical properties in this unconventional semiconducting antiferromagnet fulfills the missing information of spin evolution in the time domain and paves the way for its utilization in ultrafast spintronic devices.

physics.app-ph↗

arXiv2024

Fast Lithium Ion Diffusion in Brownmillerite $\mathrm{Li}_{x}\mathrm{{Sr}_{2}{Co}_{2}{O}_{5}}$

Ionic conductors have great potential for interesting tunable physical properties via ionic liquid gating and novel energy storage applications such as all-solid-state lithium batteries. In particular, low migration barriers and high hopping attempt frequency are the keys to achieve fast ion diffusion in solids. Taking advantage of the oxygen-vacancy channel in $\mathrm{Li}_{x}\mathrm{{Sr}_{2}{Co}_{2}{O}_{5}}$, we show that migration barriers of lithium ion are as small as 0.28~0.17eV depending on the lithium concentration rates. Our first-principles calculation also investigated hopping attempt frequency and concluded the room temperature ionic diffusivity and ion conductivity is high as ${10}^{-7}\sim{10}^{-6}~\mathrm{{cm}^{2}~s^{-1}}$ and ${10}^{-3}\sim{10}^{-2}~\mathrm{S\cdot{cm}^{-1}}$ respectively, which outperform most of perovskite-type, garnet-type and sulfide Li-ion solid-state electrolytes. This work proves $\mathrm{Li}_{x}\mathrm{{Sr}_{2}{Co}_{2}{O}_{5}}$ as a promising super-ionic conductor.

cond-mat.mtrl-sci↗

arXiv2023

Spin scattering and Hall effects in monolayer Fe3GeTe2

We theoretically show that the carrier transport in monolayer Fe3GeTe2 experiences a transition between anomalous Hall effect and spin Hall effect when the spin polarization of disorders switches between out-of-plane and in-plane. These Hall effects are allowed when the magnetization is polarized in-plane, breaking the C3 rotation symmetry. The transition originates from the selection rule of spin scattering, the strong spin-orbit coupling, and the van Hove singularities near the Fermi surface. The scattering selection rule tolerates the sign change of the disorder spin, which provides a convenient method to detect the switching of antiferromagnetic insulators regardless of the interfacial roughness in a heterostructure. This provides a convenient platform for the study of 2D spintronics through various van-der-Waals heterostructures.

cond-mat.mtrl-sci↗

arXiv2022

Experimental observation of one-dimensional motion of interstitial skyrmion in FeGe

The interplay between dimensionality and topology manifests in magnetism via both exotic texture morphology and novel dynamics. A free magnetic skyrmion exhibits the skyrmion Hall effect under electric currents. Once it is confined in one-dimensional (1D) channels, the skyrmion Hall effect would be suppressed, and the current-driven skyrmion speed should be boosted by the non-adiabatic spin transfer torque \b{eta}. Here, we experimentally demonstrate that stripes of a spatially modulated spin helix serve as natural 1D channels to restrict skyrmion. Using FeGe as a benchmark, an interstitial skyrmion is created by geometry notch and further moves steadily without the skyrmion Hall effect. The slope of the current-velocity curve for 1D skyrmion is enhanced almost by an order of magnitude owing to a large \b{eta} in FeGe. This feature is also observed in other topological defects. Utilizing the 1D skyrmion dynamics would be a highly promising route to implement topological spintronic devices.

cond-mat.mes-hall↗

arXiv2022

Scattering solution of interacting Hamiltonian for electronic control of molecular spin qubits

We theoretically study how a scattered electron can entangle molecular spin qubits (MSQs). This requires solving the inelastic transport of a single electron through a scattering region described by a tight-binding interacting Hamiltonian. We accomplish this using a Green's function solution. We can model realistic physical implementations of MSQs by parameterizing the tight-binding Hamiltonian with first-principles descriptions of magnetic anisotropy and exchange interactions. We find that for two-MSQ systems with inversion symmetry, the spin degree of freedom of the scattered electron offers probabilistic control of the degree of entanglement between the MSQs.

quant-ph↗

arXiv2021

Discrete Quantum Geometry and Intrinsic Spin Hall Effect

We show that the quantum geometry of the Fermi surface can be numerically described by a 3-dimensional discrete quantum manifold. This approach not only avoids singularities in the Fermi sea, but it also enables the precise computation of the intrinsic Hall conductivity resolved in spin, as well as any other local properties of the Fermi surface. The method assures numerical accuracy when the Fermi level is arbitrarily close to singularities, and it remains robust when Kramers degeneracy is protected by symmetry. The approach is demonstrated by calculating the anomalous Hall and spin Hall conductivities of a 2-band lattice model of a Weyl semimetal and a full-band ab-initio model of zincblende GaAs.

cond-mat.mtrl-sci↗

arXiv2021

Dzyaloshinskii-Moriya Interaction-Induced Magnetoelectric Coupling in a tetrahedral Molecular Spin-Frustrated System

We have investigated magnetoelectric coupling in the single-molecule magnet $\mathrm{Mn}_{4}\mathrm{Te}_{4}(\mathrm{P}\mathrm{Et}_{3})_{4}$ with tetrahedral spin frustration. Our density functional studies found that an electric dipole moment can emerge with various non-collinear spin orderings. The forms of spin-dependent dipole are determined and consistent with that in non-centrosymmetric magnets driven by the Dzyaloshinskii-Moriya interaction. Writing a parameterized spin Hamiltonian, after solving for eigenvalues and eigenstates we quantified the magnetoelectric coupling by calculating the thermal average of the electric and magnetic susceptibilities, which can be influenced by external magnetic and electric fields, respectively. The quadratic relations are expected to be observable in experiments.

cond-mat.mtrl-sci↗

arXiv2021

Majorana Zero Modes Emulated in a Magnetic Molecule Chain

We propose molecular magnets as a platform to emulate Majorana zero modes (MZMs). Using a quantum chemistry approach, we identify several candidates and predict a Co trimer to have sufficient properties to host MZMs. Parameters of the quantum spin Hamiltonian describing the three coupled magnetic centers are extracted from ab initio calculations. The low-energy subspace of this material realizes an effective anisotropic spin-1/2 chain. We show the presence of MZMs in this system and find that their response to electronic paramagnetic resonance provides an experimentally realizable signature.

cond-mat.mes-hall↗

arXiv2021

Giant nonlinear anomalous Hall effect induced by spin-dependent band structure evolution

Anomalous Hall effect (AHE) is the key transport signature unlocking topological properties of magnetic materials. While AHE is usually proportional to the magnetization, the nonlinearity suggests the existence of complex magnetic and electron orders. Nonlinear AHE includes the topological Hall effect (THE) that has been widely used to identify the presence of spin chirality in real space. But it can in principle be induced by band structure evolution via Berry curvatures in the reciprocal space. This effect has been largely overlooked due to the intertwined mechanisms in both real and reciprocal spaces. Here, we observed a giant nonlinear AHE with the resistivity up to 383.5 uohm cm, contributing unprecedentedly 97% of the total Hall response in EuCd2As2. Moreover, it can be further enhanced by tilting the magnetic field 30° away from [001] direction, reaching a large anomalous Hall angle up to 21%. Although it shows exactly the same double-peak feature as THE, our scaling analysis and first-principles calculations reveal that the Berry phase is extremely sensitive to the spin canting, and nonlinear AHE is a consequence of band structure evolution under the external magnetic fields. When the spins gradually tilt from the in-plane antiferromagnetic ground state to out-of-plane direction, band crossing and band inversion occur, introducing a bandgap at Γ point at a canting angle of 45°. That contributes to the enhancement of Berry curvature and consequently a large intrinsic Hall conductivity. Our results unequivocally reveal the sensitive dependence of band structures on spin tilting process under external magnetic fields and its pronounced influence on the transport properties, which also need to be taken into consideration in other magnetic materials.

cond-mat.mtrl-sci↗

arXiv2020

First-Principles study of an S = 1 quasi-1D quantum molecular magnetic material

We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $\mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal and its quantum phase transitions at low temperatures. This includes a magneto-electric coupling and, when doped with Br, the presence of an exotic Bose-glass state. We systematically show that, by using the generalized gradient approximation (GGA) with inclusion of a van der Waals term to account for weak inter-molecular forces and by introducing a Hubbard $U$ term to the total energy, our calculations reproduce the magnetic anisotropy, the inter-molecular exchange coupling strength and the magneto-electric effect in DTN, which were observed in previous experiments. Further analysis into the electronic structure gives insight into the underlying magnetic interactions, including what mechanisms may be causing the ME effect. Using this computationally efficient model, we predict what effect applying an electric field might have on the magnetic properties of this quantum magnet.

cond-mat.mes-hall↗

arXiv2020

Three Jahn-Teller states of matter in the spin-crossover system Mn(taa)

Three high-spin phases recently discovered in the spin-crossover system Mn(taa) are identified through analysis by a combination of first-principles calculations and Monte Carlo simulation as a low-temperature Jahn-Teller ordered (solid) phase, an intermediate-temperature dynamically correlated (liquid) phase, and an uncorrelated (gas) phase. In particular, the Jahn-Teller liquid phase arises from competition between mixing with low-spin impurities, which drive the disorder, and inter-molecular strain interactions. The latter are a key factor in both the spin-crossover phase transition and the magnetoelectric coupling. Jahn-Teller liquids may exist in other spin-crossover materials and materials that have multiple equivalent Jahn-Teller axes.

cond-mat.mtrl-sci↗

arXiv2020

Analysis of exchange interactions in dimers of Mn3 single-molecule magnets, and their sensitivity to external pressure

In light of the potential use of single-molecule magnets (SMMs) in emerging quantum information science initiatives, we report first-principles calculations of the magnetic exchange interactions in [$\mathrm{Mn}_{3}$]$_{2}$ dimers of $\mathrm{Mn}_3$ SMMs, connected by covalently-attached organic linkers, that have been synthesized and studied experimentally by magnetochemistry and EPR spectroscopy. Energy evaluations calibrated to experimental results give the sign and order of magnitude of the exchange coupling constant ($J_{12}$) between the two $\mathrm{Mn}_{3}$ units that match with fits of magnetic susceptibility data and EPR spectra. Downfolding into the $\mathrm{Mn}$ $d$-orbital basis, Wannier function analysis has shown that magnetic interactions can be channeled by ligand groups that are bonded by van der Waals interaction and/or by the linkers via covalent bonding of specific systems, and effective tight-binding Hamiltonians are obtained. We call this long-range coupling that involves a group of atoms a collective exchange. Orbital projected spin density of states and alternative Wannier transformations support this observation. To assess the sensitivity of $J_{12}$ to external pressure, stress-strain curves have been investigated for both hydrostatic and uniaxial pressure, which have revealed a switch of $J_{12}$ from ferromagnetic to antiferromagnetic with increasing pressure.

cond-mat.mtrl-sci↗

arXiv2019

Planar Hall effect in antiferromagnetic MnTe thin films

We show that the spin-orbit coupling (SOC) in alpha-MnTe impacts the transport behavior by generating an anisotropic valence-band splitting, resulting in four spin-polarized pockets near Gamma. A minimal k-dot-p model is constructed to capture this splitting by group theory analysis, a tight-binding model and ab initio calculations. The model is shown to describe the rotation symmetry of the zero-field planer Hall effect (PHE). The upper limit of the PHE percentage is shown to be fundamentally determined by the band shape, and is quantitatively estimated to be roughly 31% by first principles.

cond-mat.mtrl-sci↗

arXiv2018

Thermally Driven Topology in Frustrated Systems

Non-trivial topology in a two-dimensional frustrated spin system with the Dzyaloshinskii-Moriya (DM) interaction was investigated by Monto Carlo simulations. At finite temperatures, thermally driven topology was discovered and was found to be dominant at low magnetic field. This topological charge has a quadratic relation with the DM interaction and linear realtions with the external magnetic field or the uniaxial magnetic anisotropy. We also proposed a real frustrated system, the Mn-Bi mono-layer film with exceedingly large DM interaction, to enable thermally driven topology. Other topological non-trivial phases in high magnetic field region were also discussed in this real system.

cond-mat.mes-hall↗