arXiv subjects

Xiao-Sheng Ni

Publications and source records attributed to Xiao-Sheng Ni.

13 recordsLinked to original sources

arXiv2026

Spin correlations in La$_3$Ni$_2$O$_7$ thin films

The discovery of ambient-pressure superconductivity with $T_{c,\text{onset}} > 40$ K in La$_3$Ni$_2$O$_7$ (LNO) thin films grown on the SrLaAlO$_4$ (SLAO) substrate with compressive ($\varepsilon\approx-2\%$) epitaxial strain provides a unique platform for investigating the superconducting mechanism in nickelate superconductors. Here, we use resonant inelastic X-ray scattering (RIXS) to unveil the dispersive spin excitations in the LNO/SLAO thin film and establish the strain dependence of the electronic and spin excitations in LNO thin films with strain ranging from $\varepsilon\approx-2\%$ to $+1.9\%$. Compared with bulk LNO, LNO/SLAO exhibits similar $dd$ excitations and spin dynamics, but with a larger spin-excitation bandwidth, whereas tensile-strained LNO/SrTiO$_3$ exhibits a marked suppression of both the spin excitations and the Ni $3d_{z^2}$-derived $dd$ excitations. This evolution reflects a strain-tuned interlayer exchange interaction $J_z$ and Ni $3d_{z^2}$-O 2$p_z$ hybridization. Our results demonstrate how epitaxial strain modulates the interlayer magnetic coupling and are consistent with scenarios in which the interlayer antiferromagnetic superexchange interaction promotes interlayer pairing in bilayer nickelates.

cond-mat.supr-con↗

arXiv2026

Giant Magnetocrystalline Anisotropy in Honeycomb Iridate NiIrO3 with Large Coercive Field Exceeding 17 T

The realization of unconventional quantum phases in frustrated and spin-orbit coupled materials remains at the forefront of quantum materials research. Here we report the synthesis and discovery of NiIrO3, the first honeycomb iridate with coupled 3d-5d magnetic sublattices, through a soft topotactic reaction. Structural analysis reveals an ilmenite-type stacking of edge-sharing NiO6 and IrO6 octahedral honeycomb sublattices in a Kitaev geometry. Comprehensive magnetic and electrical transport measurements unveil its long-range ferrimagnetic order below 213 K, which is in sharp contrast to the predominantly antiferromagnetic order in the known honeycomb iridates. Notably, the titled compound displays an exceptionally large magnetocrystalline anisotropy energy of 32.2 meV/f.u. and a giant coercivity with coercive field exceeding 17.3 T below 4.2 K, both ranking among the highest observed in iridates to date. Combined experimental and theoretical investigations indicate that the exceptional anisotropy and coercivity originate from the synergistic effect between strong lattice frustration in the coupled 3d-5d honeycomb lattice network and the robust spin-orbit coupling of the Ir4+ (Jeff = 1/2) state. This work positions NiIrO3 as a promising platform to investigate low-dimensional and frustrated quantum spin systems, and highlights its potential for spintronic applications through the targeted engineering of 3d-5d interactions.

cond-mat.str-el↗

arXiv2025

Sliding multiferrocity in van der Waals layered CrI$_2$

Understanding magnetoelectric coupling in emerging van der Waals multiferroics is crucial for developing atomically thin spintronic devices. Here, we present a comprehensive first-principles investigation of magnetoelectric coupling in orthorhombic CrI$_2$. Monte Carlo simulations based on DFT-calculated magnetic exchange interactions suggest a proper-screw helimagnetic ground state with a Néel temperature consistent with experimental observations. A ferroelectric switching pathway driven by interlayer sliding is predicted, featuring a low switching energy barrier and out-of-plane ferroelectric polarization. To quantitatively characterize the magnetoelectric effect in orthorhombic CrI$_2$ and its microscopic origin, we evaluate the spin-driven polarization using the paramagnetic phase as a reference alongside the magnetoelectric tensor method. The extracted spin-driven polarization aligns along the $z$-axis, with its origin dominated by the exchange-striction mechanism. Although in-plane components of the total polarization in the bulk vanish due to global symmetry constraints, each CrI$_2$ single layer exhibits local electric polarization along the $x$ direction, arising from the generalized spin-current mechanism, which couples spin chirality to the electric polarization. As a result, we further predict that a proper-screw helimagnetic state may persist in monolayer CrI$_2$, with its charity reversable by switching the in-plane electric polarization through applying external electric field, providing another promising candidate for electrical control of two-dimensional multiferroics.

cond-mat.mtrl-sci↗

arXiv2025

Chiral magnon splitting in altermagnetic CrSb from first principles

Altermagnetism has been proposed as a new type of magnetism, simultaneously exhibiting compensated spin moments in real space and spin-split electronic bands in reciprocal space. Alternating chiral magnon splitting is considered a unique feature of altermagnets. In this work, utilizing linear spin wave theory (LSWT), which is based on a localized spin picture and itinerant time-dependent density functional perturbation theory (TD-DFPT), we investigate the spin fluctuation spectra of altermagnetic CrSb. Along the L-$Γ$-L$^{\prime}$ path, the LSWT provides a chiral magnon splitting of up to 9 meV, located at high excitation energies around 140 meV, which is identified to be primarily driven by the splitting of two long-range exchange interactions, with exchange paths along the body diagonal lines of the unit cell. On the other hand, the more realistic TD-DFPT obtains more significant splitting of $\sim$ 30 meV at maximum. However, the splitting is severely smeared out due to strong Landau damping from the Stoner continuum, which may make it difficult to observe experimentally, e.g. through inelastic neutron scattering. We further provide a brief discussion on the connection between the Stoner excitations and the chiral magnon splitting.

cond-mat.mtrl-sci↗

arXiv2025

Microscopic origin of magnetoferroelectricity in monolayer NiBr$_{2}$ and NiI$_{2}$

We investigate the magnetoelectric properties of the monolayer NiX$_{2}$ (X = Br, I) through first-principles calculations. Our calculations predict that the NiBr$_{2}$ monolayer exhibits a cycloidal magnetic ground state. For the NiI$_{2}$ monolayer, a proper-screw helical magnetic ground state with modulation vector $\boldsymbol{Q} = (q, 0, 0)$ is adopted, approximated based on experimental observations. The electric polarization in NiBr$_{2}$ shows a linear dependence on the spin-orbit coupling strength $λ_{\text{SOC}}$, which can be adequately described by the generalized Katsura-Nagaosa-Balatsky (gKNB) model, considering contributions from up to the third nearest-neighbor spin pairs. In contrast, the electric polarization in NiI$_{2}$ exhibits a distinct dependence on $q$ and $λ_{\text{SOC}}$, which cannot be fully explained by the gKNB mechanism alone. To address this, the $p$-$d$ hybridization mechanism is extended to NiI$_{2}$ to explain the observed behavior. The respective contributions from the $p$-$d$ hybridization and the gKNB mechanism in NiI$_{2}$ are then quantitatively evaluated. Overall, our work elucidates the microscopic mechanisms underlying multiferroicity in NiBr$_{2}$ and NiI$_{2}$ monolayers, with the conclusions readily applicable to their bulk forms.

cond-mat.mtrl-sci↗

arXiv2024

Spin density wave in the bilayered nickelate La$_3$Ni$_2$O$_{7-δ}$ at ambient pressure

The recent discovery of high-temperature superconductivity in high-pressurized La$_3$Ni$_2$O$_{7-δ}$ has garnered significant attention. Using density functional theory, we investigate the magnetic properties of La$_3$Ni$_2$O$_{7-δ}$ at ambient pressure. Our calculations suggest that with $δ=0$, the double spin stripe phase is favored as the magnetic ground state. Oxygen vacancies may effectively turn nearest Ni spins into \textit{charge} sites. Consequently, with moderate $δ$ values, our theoretical magnetic ground state exhibits characteristics of both double spin stripe and spin-charge stripe configurations, providing a natural explanation to reconcile the seemingly contradictory experimental findings that suggest both the configurations as candidates for the spin-density-wave phase. With higher $δ$ values, we anticipate the ground state to become a spin-glass-like noncollinear magnetic phase with only short-range order. The oxygen vacancies are expected to significantly impact the magnetic excitations and the transition temperatures $T_{SDW}$. Notably, the magnetic ordering also induces concomitant charge ordering and orbital ordering, driven by spin-lattice coupling under the low symmetry magnetic order. We further offer a plausible explanation for the experimental observations that the measured $T_{SDW}$ appears insensitive to the variation of samples and the lack of direct evidence for long-range magnetic ordering.

cond-mat.mtrl-sci↗

arXiv2024

The discovery of three-dimensional Van Hove singularity

Arising from the extreme/saddle point in electronic bands, Van Hove singularity (VHS) manifests divergent density of states (DOS) and induces various new states of matter such as unconventional superconductivity. VHS is believed to exist in one and two dimensions, but rarely found in three dimension (3D). Here, we report the discovery of 3D VHS in a topological magnet EuCd2As2 by magneto-infrared spectroscopy. External magnetic fields effectively control the exchange interaction in EuCd2As2, and shift 3D Weyl bands continuously, leading to the modification of Fermi velocity and energy dispersion. Above the critical field, the 3D VHS forms and is evidenced by the abrupt emergence of inter-band transitions, which can be quantitatively described by the minimal model of Weyl semimetals. Three additional optical transitions are further predicted theoretically and verified in magneto-near-infrared spectra. Our results pave the way to exploring VHS in 3D systems and uncovering the coordination between electronic correlation and the topological phase.

cond-mat.mtrl-sci↗

arXiv2023

Room-temperature antiferromagnetic CrSe monolayer with tunable metal-insulator transition in ferroelectric heterostructures

Recently, there has been a rapidly growing interest in two-dimensional (2D) transition metal chalcogenide monolayers (MLs) due to their unique magnetic and electronic properties. By using an evolutionary algorithm and first-principles calculations, we report the discovery of a previously unexplored, chemically, energetically, and thermodynamically stable 2D antiferromagnetic (AFM) CrSe ML with a Néel temperature higher than room temperature. Remarkably, we predict an electric field-controllable metal-insulator transition (MIT) in a van der Waals (vdW) heterostructure comprised of CrSe ML and ferroelectric Sc2CO2. This tunable transition in CrSe/Sc2CO2 heterostructure is attributed to the change in the band alignment between CrSe and Sc2CO2 caused by the ferroelectric polarization reversal in Sc2CO2. Our findings suggest that 2D AFM CrSe ML has important potential applications in AFM spintronics, particularly in the gate voltage conducting channel.

cond-mat.mtrl-sci↗

arXiv2023

Electrically tunable Gilbert damping in van der Waals heterostructures of two-dimensional ferromagnetic metals and ferroelectrics

Tuning the Gilbert damping of ferromagnetic (FM) metals via a nonvolatile way is of importance to exploit and design next-generation novel spintronic devices. Through systematical first-principles calculations, we study the magnetic properties of the van der Waals heterostructure of two-dimensional FM metal CrTe2 and ferroelectric (FE) In2Te3 monolayers. The ferromagnetism of CrTe2 is maintained in CrTe2/In2Te3 and its magnetic easy axis can be switched from in-plane to out-of-plane by reversing the FE polarization of In2Te3. Excitingly, we find that the Gilbert damping of CrTe2 is tunable when the FE polarization of In2Te3 is reversed from upward to downward. By analyzing the k-dependent contributions to the Gilbert damping, we unravel that such tunability results from the changed intersections between the bands of CrTe2 and Fermi level on the reversal of the FE polarizations of In2Te3 in CrTe2/In2Te3. Our work provides an appealing way to electrically tailor Gilbert dampings of two-dimensional FM metals by contacting them with ferroelectrics.

cond-mat.mtrl-sci↗

arXiv2022

Chern insulators and high Curie temperature Dirac half-metal in two-dimensional metal-organic frameworks

Two-dimensional (2D) magnetic materials with nontrivial topological states have drawn considerable attention recently. Among them, 2D metal-organic frameworks (MOFs) are standing out due to their advantages, such as the easy synthesis in practice and less sensitivity to oxidation that are distinctly different from inorganic materials. By means of density-functional theory calculations, we systematically investigate the electronic and topological properties of a class of 2D MOFs X(C21H15N3) (X = transition metal element from 3d to 5d). Excitingly, we find that X(C21H15N3) (X = Ti, Zr, Ag, Au) are Chern insulators with sizable band gaps (~7.1 meV). By studying a four-band effective model, it is revealed that the Chern insulator phase in X(C21H15N3) (X = Ti, Zr, Ag, Au) is caused cooperatively by the band inversion of the p orbitals of the C21H15N3 molecule and the intrinsic ferromagnetism of X(C21H15N3). Additionally, Mn(C21H15N3) is a Dirac half-metal ferromagnet with a high Curie temperature up to 156 K. Our work demonstrates that 2D MOFs X(C21H15N3) are good platforms for realizing Quantum anomalous Hall effect and designing novel spintronic devices based on half-metals with high-speed and long-distance spin transport.

cond-mat.mtrl-sci↗

arXiv2022

\textit{Ab initio} study on spin fluctuations of itinerant kagome magnet FeSn

Kagome antiferromagnetic metal FeSn has become an attracting platform for the exploration of novel electronic states, such as topological Dirac states and the formation of flat bands by localized electrons. Apart from the electronic properties, Dirac magnons and flat magnon bands have also been proposed by applying simplified Heisenberg models to kagome magnetic systems.Inelastic neutron scattering studies on FeSn found well defined magnon dispersions at low energies,but magnons at high energies are strongly dampled, which can not be explained by localized spin models. In this paper, we utilize both linear spin wave theory and time-dependent density functional perturbation theory to investigate spin fluctuations of FeSn. Through the comparison of calculated spin wave spectra and Stoner continuum, we explicitly show that the damping of magnons at high energies are due to the Landau damping, and the appearance of high energy optical-magnon like branches at the M and K point are resulted by relatively low Stoner excitation intensity at those regions.

cond-mat.mtrl-sci↗

arXiv2022

Effect of iron vacancies on the magnetic order and spin dynamics of the spin ladder BaFe$_{2-δ}$S$_{1.5}$Se$_{1.5}$

Quasi-one-dimensional iron chalcogenides possess various magnetic states depending on the lattice distortion, electronic correlations, and presence of defects. We present neutron diffraction and inelastic neutron scattering experiments on the spin ladder compound BaFe$_{2-δ}$S$_{1.5}$Se$_{1.5}$ with $\sim$6% iron vacancies. The data reveal that long-range magnetic order is absent, while the characteristic magnetic excitations that correspond to both the stripe- and block-type antiferromagnetic correlations are observed. First-principles calculations support the existence of both stripe and block-type antiferromagnetic short-range order in the experimental sample. The disappearance of long-range magnetic order may be due to the competition between these two magnetic orders, which is greatly enhanced for a certain concentration of iron vacancies, which we calculate to be about 6%, consistent with the measured iron vacancy concentration. Our results highlight how iron vacancies in the iron-based spin ladder system strongly influence the magnetic ground state.

cond-mat.supr-con↗

arXiv2022

Origin of the Type-II Weyl state in topological antiferromagnetic YbMnBi2

Recently, the topological nature of an antiferromagnet YbMnBi2 has been controversial. YbMnBi2 is regarded as a candidate of Type-II Weyl semimetals with magnetic moments of Mn atoms canting about 10° in some studies but as a Dirac semimetal without canting in others. By means of systematical density functional theory calculations, we show the perfect YbMnBi2 bulk has a collinear antiferromagnetic ordering and, naturally, it is a Dirac semimetal. Considering the vital role of magnetic moment canting in generating the Type-II Weyl state, we artificially cant the magnetic moments of Mn atoms and find that YbMnBi2 enters into the Type-II Weyl state from about 2°. Inspired by this and taking into account the possible defects in experiments, we suggest that Bi vacancies in Mn-Bi-Mn bonds, which produce sizable Dzyaloshinskii-Moriya interactions and thereby cant the magnetic moments of Mn atoms, can tune the topological nature of YbMnBi2 from Dirac semimetals to Type-II Weyl semimetals. Our work unveils the possible underlying mechanism for the Type-II Weyl state in YbMnBi2, providing insights into the Weyl state in other magnetic topological materials.

cond-mat.mtrl-sci↗