arXiv subjects

Xin-Wei Yi

Publications and source records attributed to Xin-Wei Yi.

16 recordsLinked to original sources

arXiv2026

Bilateral hydrogenation induced high-Chern-number quantum anomalous Hall state in monolayer Cr$_2$Ge$_2$Te$_6$

The pursuit of high-temperature quantum anomalous Hall (QAH) insulators faces fundamental challenges, including narrow topological gaps and low Curie temperatures ($T_C$) in existing materials. Here, we propose a strategy using bilateral hydrogenation to engineer a robust QAH state in the topologically trivial ferromagnetic semiconductor Cr$_2$Ge$_2$Te$_6$ via covalent orbital reconstruction. First-principles calculations reveal that by rewiring the orbital hybridization network, hydrogenation alters orbital occupations to shift preexisting Dirac points, originally embedded in the conduction bands, to the vicinity of the Fermi level in Cr$_2$Ge$_2$Te$_6$H$_6$. This electronic restructuring, coupled with spin-orbit coupling, opens a global topological gap of 118.1 meV, establishing a robust QAH state with Chern number $C=3$. Concurrently, this orbital reconstruction tunes the energy difference between the ligand $p$ and transition metal $d$ orbitals. This shift enhances ferromagnetic superexchange via the $d{z^2}-p_z-d_{xz}$ channel, strengthening the nearest-neighbor coupling $J_1$ by 3.06 times and switching $J_2$ from antiferromagnetic to ferromagnetic. Monte Carlo simulations based on extracted exchange parameters indicate a pronounced enhancement of ferromagnetic stability compared with pristine Cr$_2$Ge$_2$Te$_6$. While absolute Curie temperatures depend on the mapping to an effective spin model and represent relative trends, the enhanced stability after hydrogenation is a salient effect. This work establishes targeted orbital reconstruction driven by surface hydrogenation as a powerful route to simultaneously control topology and magnetism in 2D materials, providing a general route to engineer QAH phases with large gaps and high Chern numbers in van der Waals ferromagnetic semiconductors.

cond-mat.mes-hall↗

arXiv2026

Machine-learning-accelerated discovery of synthesizable high-temperature altermagnets with giant spin splitting

Altermagnets offer a route to spin-polarized electronic states without macroscopic magnetization, because compensated magnetic order can generate momentum-dependent spin splitting through crystal-symmetry-controlled exchange fields. However, experimentally viable altermagnets combining large spin splitting, thermodynamic stability and high magnetic ordering temperatures remain scarce. Here, we develop a machine-learning-accelerated high-throughput framework to explore the tetragonal AB$_2$C$_2$D compounds. Screening 8640 variants identifies 1347 compensated antiferromagnetic candidates satisfying altermagnetic symmetry. An interpretable XGBoost model trained on first-principles spin-splitting data then isolates 34 low-hull-energy candidates,including four previously reported, with giant non-relativistic spin splittings exceeding 1.5 eV near the Fermi level. Detailed first-principles calculations of the representative RbMn$_2$Te$_2$O confirm a maximum spin splitting of $\sim$1.88 eV with dynamical stability and an estimated Néel temperature of $\sim$390 K. The giant splitting originates from symmetry-locked Mn-sublattice exchange fields amplified by directional Mn-d/Te-p hybridization. Furthermore, we uncover a profound soft-mode-driven structural transition associated with an interlayer dimensionality crossover in SrMn$_2$Te$_2$O, yet the unfolded electronic structure demonstrates that the altermagnetic spin splitting remains robust after lattice reconstruction. Hydrostatic pressure provides an additional tuning route, producing non-monotonic modulation of the spin-split Fermi surface governed by local coordination and orbital hybridization. These results establish tetragonal AB$_2$C$_2$D compounds as a tunable materials platform for stray-field-free spintronic devices and provide a general data-driven strategy for discovering robust giant-splitting altermagnets.

cond-mat.mtrl-sci↗

arXiv2026

$\mathrm{Cs_3V_9Te_{13}}$: A New Vanadium-Based Material with a Reuleaux-Triangle-Like Lattice and a Possible Phase Transition near 48 K

Exploring and synthesizing materials with new crystal structures provides an important route to discovering exotic quantum phenomena. However, materials with unconventional lattice geometries remain largely unexplored. Here, we report the discovery of a new vanadium-based material, $\mathrm{Cs_3V_9Te_{13}}$, featuring a Reuleaux-triangle-like lattice. Electrical transport and magnetic measurements consistently reveal an anomaly near 48 K, and this feature shows little sensitivity to the applied magnetic field. A corresponding anomaly is also observed in the Hall coefficient near 48 K, indicating a marked change in the carrier response. In addition, temperature-dependent x-ray diffraction results indicate no obvious structural change across 48 K. Taken together, these results suggest that the anomaly is not induced by the structural transition, but associated to a possible electronic and/or magnetic phase transition. High-pressure transport measurements and first-principles calculations further reveal a highly tunable electronic state in $\mathrm{Cs_3V_9Te_{13}}$, with the kagome-like electronic feature and pressure-suppressed antiferromagnetism. These results demonstrate this material, with its structurally novel Reuleaux-triangle-like lattice, as a new platform for exploring the interplay between nontrivial lattice geometry and emergent physical phenomena.

cond-mat.mtrl-sci↗

arXiv2025

Diameter-Controlled High-Order Vortex States and Magnon Hybridization in VSe2 Nanotubes

Curved magnets offer a rich phase diagram and hold great promise for next-generation spintronic technologies. This study establishes the paramount significance of high-order vortex states (e.g., 3$φ$ with winding number $n$ > 1) in VSe2 nanotubes, which uniquely enable magnonic functionalities fundamentally inaccessible to conventional magnetic systems. These states arise from diameter-dependent competition between the nearest-neighbor ferromagnetic ($J_1$) and longer-range antiferromagnetic ($J_2$/$J_3$) couplings, as rigorously validated through density-functional theory calculations and Heisenberg modeling of phase diagrams. Critically, by the Landau-Lifshitz-Gilbert equation, we find that high-order vortex configurations unlock an intrinsic hybridization mechanism governed by strict orbital angular momentum (OAM) selection rules ($Δl = \pm 2(n-1)$) -- a process strictly forbidden in fundamental vortices ($n$ = 1) -- generating complex high-OAM magnons with measurable topological charge. This is vividly demonstrated in the 3$φ$ state, where hybridization between $l$ = -4, 0 and 4 modes produces eight-petal magnon density patterns. Such states provide an essential platform-free solution for generating high-OAM magnons, wchich is crucial for spin-wave-based information transport. These findings establish a predictive theoretical framework for controlling high-order vortex states in curved magnets and highlight VSe2 nanotubes as a promising platform for exploring complex magnetism and developing future magnonic and spintronic devices.

cond-mat.mtrl-sci↗

arXiv2025

Intercalation-Induced Near Room-Temperature Ferromagnetism in CrI3 via Synergistic Exchange Pathways

The development of room-temperature magnetic semiconductors is critical for advancing spintronic technologies, yet van der Waals magnets like CrI3 exhibit intrinsically low Curie temperatures (Tc = 45 K). This study employs first-principles calculations to demonstrate that atom intercalation, particularly lithium (Li), dramatically enhances magnetic exchange couplings in CrI3, achieving near room-temperature ferromagnetism with a predicted Tc of 286 K-aligning with experimental reports of 420 K. The underlying mechanism involves synergistic superexchange and double-exchange interactions: intercalation reduces the |Ep-Ed| energy difference between iodine p-orbitals and chromium d-orbitals, strengthening superexchange pathways, while charge transfer induces valence mixing (e.g., Cr3+ to Cr2+, as confirmed by experimental X-ray photoelectron spectrometry data), promoting double-exchange. Theoretical predictions extend to other intercalants including Cu and Na, with Cu0.25CrI3 and Na0.25CrI3 exhibiting Tc of 267 K and 247 K, respectively, establishing a versatile strategy for designing high-Tc magnetic semiconductors. This work bridges theoretical insights with experimental validation, offering a transferable framework for intercalation-driven material design and accelerating practical spintronic device realization.

cond-mat.mtrl-sci↗

arXiv2025

Hund's Rule, Interorbital Hybridization, and High-$T_c$ Superconductivity in the Bilayer Nickelate

Understanding the pairing mechanism in bilayer nickelate superconductors constitutes a fascinating quest. Here we investigate the intriguing interplay between Hund's rule coupling and interorbital hybridization in a two-orbital model for bilayer nickelates, using a comprehensive tensor network approach: density matrix renormalization group for finite-size systems, infinite projected entangled-pair states in the thermodynamic limit, and thermal tensor networks for finite-temperature properties. We explain the pressure-dependent high-$T_c$ superconductivity observed in experiment, by identifying three distinct superconductive (SC) regimes: hybridization dominant, Hund's rule dominant, and the hybrid-Hund synergistic SC regimes. In these SC regimes, both $d_{x^2-y^2}$ and $d_{z^2}$ orbitals exhibit algebraic pairing correlations with similar Luttinger parameters $K_{\mathrm{SC}}$. However, the former exhibits a much stronger amplitude than the latter, with a distinctly higher SC characteristic temperature $T_c^*$, below which the pairing susceptibility diverges as $χ_{\mathrm{SC}}(T) \sim 1/T^{2-K_{\mathrm{SC}}}$. With realistic model parameters, we find the pressurized La$_3$Ni$_2$O$_7$ falls into the Hund's rule dominated SC regime. As hybridization further enhances with pressure, it leads to significant interorbital frustration and in turn suppresses the SC correlations, explaining the rise and fall of high-$T_c$ superconductivity under high pressure. Our results offer a comprehensive understanding of the interlayer pairing in superconducting La$_3$Ni$_2$O$_7$.

cond-mat.str-el↗

arXiv2025

Enhancement of temperature of quantum anomalous Hall effect in two-dimensional germanene/magnetic semiconductor heterostructures

Quantum anomalous Hall effect (QAHE) is significant for future low-power electronics devices, where a main challenge is realizing QAHE at high temperatures. In this work, based on experimentally reported two-dimensional (2D) germanene and magnetic semiconductors Cr$_2$Ge$_2$Te$_6$ and Cr$_2$Si$_2$Te$_6$, and the first principle calculations, germanene/magnetic semiconductor heterostructures are investigated. Topologically nontrivial edge states and quantized anomalous Hall conductance are demonstrated. It is shown that the QAHE temperature can be enhanced to approximately 62 K in germanene/monolayer (ML) Cr$_2$Ge$_2$Te$_6$ with 2.1\% tensile strain, 64 K in germanene/bilayer (BL) Cr$_2$Ge$_2$Te$_6$ with 1.4\% tensile strain, and 50 K in germanene/ML Cr$_2$Si$_2$Te$_6$ with 1.3\% tensile strain. With increasing tensile strain of these heterostructures, the band gap decreases and the Curie temperature rises, and the highest temperature of QAHE is obtained. Since these 2D materials were discovered in recent experiments, our results provide promising materials for achieving high-temperature QAHE.

cond-mat.mes-hall↗

arXiv2025

Unifying Strain-driven and Pressure-driven Superconductivity in La$_{3}$Ni$_{2}$O$_{7}$: Suppressed charge/spin density waves and enhanced interlayer coupling

Recent strain-stabilized superconductivity at ambient pressure in La$_3$Ni$_2$O$_{7}$ films opens new avenues for nickelates research, in parallel with its pressure-induced counterpart. Using density functional theory calculations, we elucidate the critical factors bridging strain- and pressure-driven superconductivity in La$_3$Ni$_2$O$_{7}$ by comprehensively analyzing structural, electronic, magnetic, and density wave characteristics. Consistent with recent scanning transmission electron microscopy observations, we find an $I4/mmm$ structural transition at $-0.9\%$ strain, preceding superconductivity onset. Electronic analysis shows compressive strain lowers Ni-$d_{z^2}$ orbital energy levels, while interfacial Sr diffusion effectively reconstructs the $d_{z^2}$ pockets, quantitatively matching angle-resolved photoemission spectroscopy experiments. The interlayer antiferromagnetic coupling $J_\perp$ under pressure or strain closely tracks experimental superconducting $T_c$ variation. The dome-shaped pressure dependence and monotonic strain dependence of $J_\perp$ mainly arise from modulations in the apical oxygen $p_z$ energy levels. Moreover, compressive strain suppresses both charge density waves (CDW) and spin density waves (SDW) instabilities analogous to pressure effects, with SDW vanishing concurrently with the structural transition and CDW disappearing at $\sim-3.3\%$ strain. Our results indicate that suppressed density waves and enhanced $J_\perp$ are crucial for both strain- and pressure-driven superconductivity. Accordingly, we propose several candidate substrates capable of achieving greater compressive strain, thereby potentially increasing $T_c$.

cond-mat.supr-con↗

arXiv2024

Superconducting and topological properties of compound Lu$_4$H$_7$N

A recent experiment has reported a nitrogen-doped lutetium hydride acheving a remarkable Tc of 294 K at just 1 GPa, significantly reducing the required pressure for obtaining room temperature superconductivity. However, subsequent experimental and theoretical investigations have encountered difficulties in replicating these results, leaving the structure of this Lu-H-N compound shrouded in uncertainty. Here, we propose a stable structure for Lu$_4$H$_7$N employing first-principles calculations. Our calculations reveal that Lu$_4$H$_7$N has a Tc of 1.044 K, which can be substantially enhanced to 11.721 K at 150 GPa, due to the increasing electron-phonon coupling (EPC). Notably, we delve into the nontrivial Z2 band topology of Lu$_4$H$_7$N, featuring discernible surface states near the Fermi level, and we explore its spin Hall conductivity characteristics. Furthermore, we find that the electron doping can enhance the EPC strength and Tc of Lu$_4$H$_7$N, such as the Lu$_4$H$_7$O structure we predict simulating electron doping for Lu$_4$H$_7$N with an impressive Tc of 3.837 K. This work demonstrates the coexistence of superconducting and topological properties in a Lu-H-N system compound, which holds the promise of guiding the search for novel topological superconducting materials.

cond-mat.supr-con↗

arXiv2024

Antiferromagnetic Ground State, Charge Density Waves and Oxygen Vacancies Induced Metal-Insulator Transition in Pressurized La$_{3}$Ni$_{2}$O$_{7}$

La$_{3}$Ni$_{2}$O$_{7}$ has garnered widespread interest recently due to its high-temperature superconductivity under pressure, accompanied by charge density wave (CDW) ordering and metal-insulator (MI) transitions in the phase diagram. Here, we reveal with comprehensive calculations that La$_{3}$Ni$_{2}$O$_{7}$ possesses an antiferromagnetic ground state under both low and high pressures, with the strong Fermi surface nesting contributed by the flat band that leads to phonon softening and electronic instabilities. Several stable CDW orders with oxygen octahedral distortions are identified, which can trigger the MI transitions. The estimated CDW transition temperature ($\approx$120 K) at ambient pressure agrees nicely with experimental results. In the presence of apical oxygen vacancies, we identify two different phases, say, half distortion and full distortion phases, respectively, and their competition can lead to a pressure-induced MI transition, in good agreement with experimental observations. In addition, we find that the electron-phonon coupling is too small to contribute to superconductivity. These results appear to indicate an unconventional superconducting pairing mechanism mediated by antiferromagnetic fluctuations. A phase diagram that is consistent with the experimental results is given. The present results not only explain the origins of experimentally observed CDW and MI transitions, but also provide insight for deeply understanding the properties like superconductivity, CDW and the role of oxygen vacancies in pressurized La$_{3}$Ni$_{2}$O$_{7}$.

cond-mat.supr-con↗

arXiv2023

Family of binary transition metal pnictide superconductors

Superconductivity in transition metal nitrides (TMNs) has been investigated for a long time, such as zirconium nitride (ZrN) with a superconducting transition temperature Tc of 10 K. Recently, a phase diagram has been revealed in ZrNx with different nitrogen concentrations, which is very similar to that of high-temperature copper oxide superconductors. Here, we study the TMNs with face-centered cubic lattice, where ZrN and HfN have been experimentally obtained, and predict eight new stable superconductors by the first-principle calculations. We find that CuN has a high Tc of 30 K with a very strong electron-phonon coupling (EPC) strength. In contrast to ZrN, CuN has softening acoustic phonons at the high symmetry point L, which accounts for its much stronger EPC. In addition, the highly symmetrical structure leads to topological protected nodal points and lines, such as the hourglass Weyl loop in kx/y/z = 0 plane and Weyl points in kx/y/z = 2π/a plane, as well as quadratic band touch at Γ point. CuN could be a topological superconductor. Our results expand the transition metal nitrides superconductor family and would be helpful to guide the search for high temperature topological superconductors.

cond-mat.supr-con↗

arXiv2023

Superconducting, topological and transport properties of kagome metals CsTi$ _{3} $Bi$ _{5} $ and RbTi$ _{3} $Bi$ _{5} $

The recently discovered ATi$_3$Bi$_5$ (A=Cs, Rb) exhibit intriguing quantum phenomena including superconductivity, electronic nematicity, and abundant topological states, which provide promising platforms for studying kagome superconductivity, band topology, and charge orders. In this work, we comprehensively study various properties of ATi$_3$Bi$_5$ including superconductivity under pressure and doping, band topology under pressure, thermal conductivity, heat capacity, electrical resistance, and spin Hall conductivity (SHC) using first-principles calculations. Calculated superconducting transition temperature ($\mathrm{ T_{c}}$) of CsTi$_3$Bi$_5$ and RbTi$_3$Bi$_5$ at ambient pressure are about 1.85 and 1.92K. When subject to pressure, $\mathrm{ T_{c}}$ of CsTi$_3$Bi$_5$ exhibits a special valley and dome shape, which arises from quasi-two-dimensional to three-dimensional isotropic compression within the context of an overall decreasing trend. Furthermore, $\mathrm{ T_{c}}$ of RbTi$_3$Bi$_5$ can be effectively enhanced up to 3.09K by tuning the kagome van Hove singularities (VHSs) and flat band through doping. Pressure can also induce abundant topological surface states at the Fermi energy ($\mathrm{E}_{\mathrm{F}}$) and tune VHSs across $\mathrm{E}_{\mathrm{F}}$. Additionally, our transport calculations are in excellent agreement with recent experiments, confirming the absence of charge density wave. Notably, SHC of CsTi$_3$Bi$_5$ can reach as large as 226$ \hbar\cdot (e\cdot Ω\cdot cm) ^{-1} $ at $\mathrm{E}_{\mathrm{F}}$. Our work provides a timely and detailed analysis of the rich physical properties for ATi$_3$Bi$_5$, offering valuable insights for further explorations and understandings on these intriguing superconducting materials.

cond-mat.supr-con↗

arXiv2022

Superconductivity and orbital-selective nematic order in a new titanium-based kagome metal CsTi3Bi5

Fabrication of new types of superconductors with novel physical properties has always been a major thread in the research of superconducting materials. An example is the enormous interests generated by the cascade of correlated topological quantum states in the newly discovered vanadium-based kagome superconductors AV3Sb5 (A=K, Rb, and Cs) with a Z2 topological band structure. Here we report the successful fabrication of single-crystals of titanium-based kagome metal CsTi3Bi5 and the observation of superconductivity and electronic nematicity. The onset of the superconducting transition temperature Tc is around 4.8 K. In sharp contrast to the charge density wave superconductor AV3Sb5, we find that the kagome superconductor CsTi3Bi5 preserves translation symmetry, but breaks rotational symmetry and exhibits an electronic nematicity. The angular-dependent magnetoresistivity shows a remarkable two-fold rotational symmetry as the magnetic field rotates in the kagome plane. The scanning tunneling microscopy and spectroscopic imaging detect rotational-symmetry breaking C2 quasiparticle interference patterns (QPI) at low energies, providing further microscopic evidence for electronic nematicity. Combined with first-principle calculations, we find that the nematic QPI is orbital-selective and dominated by the Ti dxz and dyz orbitals, possibly originating from the intriguing orbital bond nematic order. Our findings in the new "135" material CsTi3Bi5 provide new directions for exploring the multi-orbital correlation effect and the role of orbital or bond order in the electron liquid crystal phases evidenced by the symmetry breaking states in kagome superconductors.

cond-mat.supr-con↗

arXiv2022

Topological superconductivity and large spin Hall effect in the kagome family Ti6X4 (X = Bi, Sb, Pb, Tl, In)

Topological superconductors (TSC) become a focus of research due to the accompanying Majorana fermions. However, the experimentally reported TSC are extremely rare. The recent experiments reported the kagome TSC AV$_{3}$Sb$_{5}$ (A=K, Rb, Cs), which exhibit unique superconductivity, topological surface states (TSS), and Majorana bound states. More recently, the first titanium-based kagome superconductor CsTi$ _{3} $Bi$ _{5} $ with nontrivial topology was successfully synthesized as a perspective TSC. Given that Cs contributes little to the electronic structures of CsTi$ _{3} $Bi$ _{5} $ and binary compounds may be easier to be synthesized, here, by density functional theory calculations, we predict five stable non-magnetic kagome compounds Ti$ _{6} $X$ _{4} $ (X = Bi, Sb, Pb, Tl, In) which exhibit superconductivity with critical temperature Tc = 3.8$ - $5.1 K, nontrivial $\mathbb{Z}$$_2$ band topology, and TSS close to the Fermi level. In addition, the large intrinsic spin Hall effect is obtained in Ti$ _{6} $X$ _{4} $, which is caused by gapped Dirac nodes and nodal lines due to a strong spin-orbit coupling. This work offers new platforms for TSC and spintronic devices.

cond-mat.supr-con↗

arXiv2022

Large kagome family candidates with topological superconductivity and charge density waves

A group of newly discovered non-magnetic metal kagome structures AV3Sb5 (A=K, Rb, Cs) have aroused widespread interest in experiment and theory due to their unusual charge density wave (CDW) and intertwined superconductivity. However, they all possess weak electron-phonon coupling (EPC) and low superconducting transition temperature. Here, we performed high-throughput first-principles calculations on novel kagome candidates with AV3Sb5 prototype structure, and proposed 24 dynamically stable novel kagome metals. The calculation based on Bardeen-Cooper-Schrieffer theory shows that most of these metals are superconductors with much stronger EPC than the reported AV3Sb5 materials, and their superconducting transition temperatures Tc is between 0.3 and 5.0K. Additionally, several compounds, such as KZr3Pb5 with the highest Tc, are identified as Z2 topological metals with clear Dirac cone topological surface states near Fermi level. NaZr3As5 is shown to have possible CDW phases. Our results provide rich platforms for exploring various new physics with the prototype kagome structure, in which the coexistence of superconductivity and nontrivial topological nature provides promising insights on the discovery of topological superconductors.

cond-mat.supr-con↗

arXiv2022

Titanium-based kagome superconductor CsTi_3Bi_5 and topological states

Since the discovery of a new family of vanadium-based kagome superconductor AV3Sb5 (A=K, Rb, and Cs) with topological band structures, extensive effort has been devoted to exploring the origin of superconducting states and the intertwined orders. Meanwhile, searching for new types of superconductors with novel physical properties and higher superconducting transition temperatures has always been a major thread in the history of superconductor research. Here we report a successful fabrication and the topological states of a Titanium-based kagome metal CsTi3Bi5 (CT3B5) crystal. The as-grown CT3B5 crystal is of high quality and possesses a perfect two-dimensional kagome net of Titanium. The superconductivity of the CT3B5 crystal shows that the critical temperature Tc is of ~4.8 K. First-principle calculations predict that the CT3B5 has robust topological surface states, implying that CT3B5 is a Z2 topological kagome superconductor. This finding provides a new type of superconductors and the base for exploring the origin of superconductivity and topological states in kagome superconductors.

cond-mat.supr-con↗