arXiv subjects

Yanfeng Ge

Publications and source records attributed to Yanfeng Ge.

At least 19 recordsLinked to original sources

arXiv2026

Superconducting Hydride Mg2RhH6 Experimentally Achieved at Lower Pressure

Although tremendous progress has been made in recent years in the field of polyhydride superconductors, the realization of high critical temperature superconductivity still relies on formidable high pressures. Searching for superconducting hydrides at lower pressures is of particular importance. Here we report the first experimental synthesis of the Mg2RhH6, which achieves superconductivity under a significantly reduced pressure of 30 GPa. The synthesis of Mg2RhH6 proceeds via a two step process (1) preparation of the Mg2RhH5 precursor containing hydrogen atoms stabilized by covalent bonds, followed by (2) hydrogen supplementation resulting in the filling of electrons into anti bonding orbitals above 30 GPa, which was accompanied by the structural transition from RhH5 square pyramid to RhH6 octahedron. Superconductivity is achieved at 30 GPa with a Tc of 24 K, which is further enhanced to 29 K at 53 GPa, evidenced by a sharp drop of resistivity to zero and characteristic suppression of Tc under applied magnetic fields. Our experiments prove the Mg2RhH6 superconductor to be thermodynamically stable above 30 GPa, making it the first case exhibiting a Tc of approximately 30 K at a readily accessible pressure. This study pioneers a highly promising pathway for the rational design and discovery of high temperature superconductors within phonon mediated BCS framework.

cond-mat.supr-con↗

arXiv2026

Symmetry-protected coexistence of a nodal surface and multiple types of Weyl fermions in $P6_3$-$\text{B}_{30}$

The coexistence of topological states with different dimensionalities in a single crystalline system offers a unique platform to study the interplay of distinct fermionic excitations. Here, integrating first-principles calculations with symmetry analysis, we propose the three-dimensional boron allotrope $P6_3$-$\text{B}_{30}$ as an ideal, structurally stable candidate for exploring multidimensional topological physics. Benefiting from the practically negligible spin-orbit coupling of the light-element framework, $P6_3$-$\text{B}_{30}$ operates as a pristine spinless topological semimetal. We show that the combined time-reversal and twofold screw symmetry ($\mathcal{T}S_{2z}$) enforces a robust two-dimensional nodal surface on the $k_z = \pi$ plane via a Kramers-like degeneracy. Concurrently, the system hosts a diverse set of zero-dimensional Weyl fermions -- including an unconventional double-Weyl point ($\mathcal{C} = -2$), conventional Type-I WPs ($\mathcal{C} = -1$), and completely tilted Type-II WPs ($\mathcal{C} = +1$) -- emerging at the high-symmetry points $\Gamma$ and K, as well as along the H-K path, protected by $C_6$ and $C_3$ crystalline rotational symmetries. Crucially, the substantial momentum-space separation between the nodal surface and Weyl points allows for their unambiguous independent resolution. Calculations of the (100) surface states reveal distinct, nontrivial Fermi arcs connecting Weyl nodes of opposite chirality. This work establishes $P6_3$-$\text{B}_{30}$ as a compelling material platform for investigating the physics of multidimensional hybrid topological fermions and their interplay.

cond-mat.mtrl-sci↗

arXiv2026

Engineering 2D high-temperature ferromagnets with large in-plane anisotropy via alkali-metal decoration in a tetragonal CoSe monolayer

Two-dimensional (2D) ferromagnetic materials with high Curie temperature ($T_{\rm c}$) and large magnetic anisotropy energy (MAE) are critical for nanoscale spintronics but remain rare. We propose, via first-principles calculations, that adsorbing alkali atoms ($A$ = Li, Na, K, Rb, Cs) onto a tetragonal CoSe monolayer transforms it into a series of stable 2D ferromagnetic metals, $A$CoSe, with an in-plane easy axis. Notably, LiCoSe is a half-metal. These functionalized monolayers exhibit dramatically enhanced ferromagnetism compared to the pristine layer, with $T_{\rm c}$ > 300 K and MAE > 800 $\mu$eV/Co. The coupled alkali atoms amplify the local magnetic moment of Co ions, reinforce ferromagnetic Ruderman-Kittel-Kasuya-Yosida (RKKY) and superexchange couplings, and concurrently weaken the direct antiferromagnetic exchange between Co ions. Furthermore, tensile strain can further elevate the MAE (via band shifting) and increase $T_{c}$ (by strengthening the nearest-neighbor exchange $J_1$). Among them, NaCoSe exhibits the highest MAE and excellent strain-modulated $T_{c}$, rendering it the most promising candidate material. Our results establish alkali-metal decoration as an effective strategy for realizing 2D ferromagnets with high $T_{\rm c}$ and large MAE in tetragonal lattices.

cond-mat.mtrl-sci↗

arXiv2026

Nonlinear Magnetic Orbital Hall Effect Induced by Spin-Orbit Coupling

Electrical readout of 180$^\circ$ switching in strictly compensated collinear antiferromagnets remains a major challenge in antiferromagnetic spintronics. Electrical writing of perpendicularly magnetized ferromagnets by out-of-plane orbital torque remains an important challenge in orbitronics. In this work, we propose a second-order nonlinear magnetic orbital Hall effect in the source antiferromagnet as a simultaneous recipe for both difficulties. This orbitronics effect is induced by spin-orbit coupling and is odd in the N\'eel vector, thus is a unique effect that integrates both functionalities via electric control of the N\'eel vector in the source antiferromagnet. Our first-principles calculations in CuMnAs predict significant non-perturbative orbital effects from spin-orbit coupling, with a orbital Berry-curvature dipole mechanism. These findings unveil new possibilities opened by topological antiferromagnetic orbitronics.

cond-mat.mtrl-sci↗

arXiv2026

Single-pair charge-2 Weyl-Dirac composite semimetals

The Nielsen--Ninomiya theorem requires that the total topological chiral charges in a crystal vanish, a constraint typically satisfied by identical nodes like Weyl--Weyl pairs. Whether a minimal heterogeneous configuration -- comprising a single Weyl point (WP) and a single Dirac point (DP) -- can exist in an electronic system has remained unresolved. Here, by systematically classifying all 1651 magnetic space groups (MSGs), we reveal that only 14 MSGs without spin-orbit coupling (SOC) and 10 MSGs with SOC are compatible with this exotic state. Furthermore, for nonmagnetic crystals, this configuration is uniquely realized in the spinless limit of chiral space groups 92 and 96. Guided by this principle, we predict an ideal realization in chiral three-dimensional boron allotropes (SDHBN-B$_{28}$ enantiomers). First-principles calculations unveil a $|C|=2$ WP at the $\Gamma$ point and a $|C|=2$ DP at the $A$ point, which constitute the only fermions near the Fermi level within a large $2$ eV energy window. Strikingly, the structural chirality rigidly dictates the sign of the topological charges, yielding two ultralong Fermi arcs spanning the surface Brillouin zone. Our work provides a complete crystallographic classification and a definitive material platform for exploring minimal heterogeneous chiral fermions.

cond-mat.mtrl-sci↗

arXiv2026

Symmetry-Protected Minimum of Four Conventional Weyl Points in Nonmagnetic Crystals

Realizing nonmagnetic Weyl semimetals (WSMs) with the minimal number of conventional Weyl points (WPs) and a clean Fermi surface remains a central challenge. Here, combining symmetry analysis with first-principles calculations, we establish the definitive conditions under which a nonmagnetic crystal can host exactly four conventional ($C = \pm 1$) WPs, identifying 76 space groups in the spinless limit and 83 in the spinful case that allow this minimal configuration. Guided by this framework, we predict two previously unknown boron allotropes, P6-B$_{48}$ and TBIN-B$_{48}$, as ideal WSMs. Both exhibits precisely four isolated WPs near the Fermi level, with exceptionally clean electronic structures. Notably, the WPs in P6-B$_{48}$ are pinned to high-symmetry points, while those in TBIN-B$_{48}$ lie along high-symmetry lines, leading to distinct and experimentally accessible surface states, including single and double Fermi arcs. Our work provides a complete symmetry-based foundation and pristine material platforms for minimal Weyl physics.

cond-mat.mtrl-sci↗

arXiv2026

Single Pair of Charge-two Weyl Fermions in Chiral Boron Allotropes

The realization of a minimal Weyl semimetal (WSM) hosting a single pair of Weyl points (WPs) has thus far been restricted to magnetic systems, since time-reversal symmetry generally enforces a minimum of four WPs in nonmagnetic materials. Here, combining first-principles calculations with symmetry analysis, we identify two stable boron allotropes, chiral HDSBC-B$_{20}$ and cage-like CR-B$_{12}$, as the first nonmagnetic electronic materials realizing a single pair of WPs in the spinless regime. We show that the interplay between time-reversal symmetry and crystallographic rotation symmetry ($C_4$ or $C_3$) stabilizes exactly one pair of $C=2$ WPs pinned at time-reversal-invariant momenta, thereby circumventing the conventional node-quartet constraint. These double-WPs exhibit linear dispersion along the rotation axis and quadratic dispersion in the perpendicular plane. In HDSBC-B$_{20}$, the sign of the topological charge is directly correlated with structural chirality. Both materials host exceptionally long double Fermi arcs spanning the surface Brillouin zone, providing experimentally accessible signatures. Our findings establish nonmagnetic material platforms for minimal double-Weyl fermions and broaden the landscape of unconventional WSMs.

cond-mat.mtrl-sci↗

arXiv2025

Porous-B$_{18}$: An Ideal Topological Semimetal with Symmetry-Enforced Orthogonal Nodal-Line and Nodal-Surface States

Topological semimetals (TSMs) featuring symmetry-protected band degeneracies have attracted considerable attention due to their exotic quantum properties and potential applications. While nodal line (NL) and nodal surface (NS) semimetals have been extensively studied, the realization of a material where both NL and NS coexist and are intertwined, particularly with an ideal electronic band structure, remains a significant challenge. Here, we predict via first-principles calculations and symmetry analysis a metastable boron allotrope, Porous-B$_{18}$ (space group $P6_3/m$, No.~176), as a pristine TSM hosting a NS and two straight NLs near the Fermi level. The structure, a honeycomb-like porous 3D framework, exhibits excellent dynamical, thermal (stable up to 1000~K), and mechanical stability. Its electronic band structure is remarkably clean: only the highest valence band (HVB) and the lowest conduction band (LCB) cross linearly within a large energy window of 1.84~eV, free from trivial-band interference. The nodal surface lies on the $k_z = \pm \pi$ planes, protected by combined time-reversal symmetry ($T$) and twofold screw-rotational symmetry ($S_{2z}$), yielding a full-plane Kramers-like degeneracy. The two nodal lines along $K$--$H$ and $K'$--$H'$ are protected by inversion and time-reversal symmetries, carry a quantized Berry phase of $\pm \pi$, and connect orthogonally to the nodal surface, forming an intertwined nodal network. Drumhead surface states on the $(1\bar{1}0)$ surface further confirm the nontrivial topology. Porous-B$_{18}$ thus provides an ideal platform for investigating the interplay between nodal-line and nodal-surface fermions and exploring novel quantum transport phenomena.

cond-mat.mtrl-sci↗

arXiv2025

Hexagonal InOI monolayer: a 2D phase-change material combining topological insulator states and piezoelectricity

Two-dimensional (2D) phase-change materials (PCMs) with moderate transition barriers and distinctly contrasting properties are highly desirable for multifunctional devices, yet such systems remain scarce. Using first-principles calculations, we propose a hexagonal InOI monolayer as a promising 2D PCM. This material exhibits two distinct polymorphs: an energetically favorable T$^{\prime}$ phase and a metastable T phase, differentiated by iodine atom positions. The T$^{\prime}$-to-T structural phase transition features a moderate energy barrier $E_b$ of 72.1 meV per formula unit, facilitating reversible switching. Notably, strain engineering tailors the electronic transition, inducing either a metal-to-topological-insulator or a metal-to-normal-insulator transformation. Additionally, this phase transition modulates the piezoelectric response and shifts optical absorption from the infrared to the visible range. These multifunctional properties make 2D hexagonal InOI highly promising for applications in non-volatile memory, low-contact-resistance spintronics, and optical switching devices.

cond-mat.mtrl-sci↗

arXiv2025

Ideal Nodal-Sphere Semimetal in the Three-Dimensional Boron Allotrope CT-B$_{24}$

Nodal-sphere semimetals (NSSMs), featuring spherical band degeneracies in momentum space, constitute a fascinating class of topological materials. However, their realization in real materials is severely hampered by discrete crystallographic symmetry constraints, often resulting in gapped ``pseudo'' nodal spheres. Here, combining first-principles calculations and symmetry analysis, we predict a new three-dimensional boron allotrope, CT-B$_{24}$, as a nearly ideal NSSM. Its structural stability is systematically confirmed by phonon calculations, \textit{ab initio} molecular dynamics simulations at 600~K, and elastic constant analysis. Notably, the electronic structure of CT-B$_{24}$ exhibits two bands crossing linearly near the Fermi level, forming a quasi-nodal sphere around the $\Gamma$ point. The maximum energy gap is merely 0.008~meV, which is two orders of magnitude smaller than the gaps reported in previous pseudo-NSSMs. Furthermore, the (001) surface hosts pronounced drumhead-like surface states located outside the projected nodal sphere, providing distinct signatures detectable by angle-resolved photoemission spectroscopy (ARPES). The nodal sphere also demonstrates remarkable robustness and tunability under external strain, driving a topological phase transition from an NSSM to a Dirac semimetal and finally to a trivial insulator. Our work not only presents a superior material platform for exploring nodal-sphere physics but also suggests potential for strain-tunable topological devices.

cond-mat.mtrl-sci↗

arXiv2025

Near-room-temperature antiferromagnetism in Janus Fe$X$F ($X$ = O, S) monolayers

Inspired by the recently synthesized hexagonal layered phase of FeF$_2$, we studied the magnetic properties of the 1T-FeF$_2$ monolayer and its Janus Fe$X$F ($X$ = O, S) derivatives by first-principles calculations. Our results confirm that these materials are antiferromagnetic semiconductors, and that anion substitution effectively tunes their material properties: the band gap shifts from 3.37 eV (direct, FeF$_2$) to 2.35 eV (direct, FeOF) and 1.13 eV (indirect, FeSF); the magnetic moment of Fe ions increases; and the N\'{e}el temperature ($T_N$) rises dramatically to 248 K (FeSF) and 207 K (FeOF). Janus structures exhibit enhanced magnetic moment and direct AFM coupling. Under compression, $T_N$ is further optimized to 274 K ($-2$\% strain, FeSF) and 244 K ($-5$\% strain, FeOF). Both Janus materials retain their semiconducting nature and direction of easy magnetization axis under $\pm5$\% strain. This study validates the Janus structure as a viable approach to enhance 2D antiferromagnetism and highlights Fe-based oxyhalides as promising spintronic materials.

cond-mat.mtrl-sci↗

arXiv2025

Integration of promising piezoelectric and photocatalytic properties in Janus In$XY$ ($X$ = S, Se, Te; $Y$ = Cl, Br, I) monolayers and their heterojunctions

Two-dimensional (2D) Janus materials show great promise as piezoelectric materials and photocatalysts for water splitting. In this work, we systematically investigated the piezoelectric and photocatalytic properties of the hexagonal Janus In$XY$ ($X$ = S, Se, Te; $Y$ = Cl, Br, I) monolayers (MLs) using first-principles calculations. Except for InSeCl ML, the remaining eight In$XY$ MLs are stable and exhibit exceptionally high in-plane piezoelectric coefficients ($|d_{22}|$ = 6.07--155.27 pm/V), which exceed those of most known 2D materials. In$XY$ MLs possess band edges straddling the water redox potentials at pH = 0. Their intrinsic vertical polarization induces an intralayer polarization field $E_{\rm intra}$, leading to low exciton binding energies (0.44--0.78 eV). Moreover, their strong vertical piezoelectric responses ($|d_{32}|$ = 0.34--0.65 pm/V) suggest that in-plane stress can further enhance $E_{\rm intra}$ to facilitate the separation of photogenerated carriers. Additionally, these In$XY$ MLs exhibit high electron mobility (101--899 cm$^2$/V/s) and a pronounced anisotropy ratio in carrier mobility, which effectively suppresses charge recombination. Among them, several stand out: InSI and InSeBr MLs show high electron mobility and a large carrier mobility anisotropy ratio; InSeBr ML exhibits excellent in-plane and out-of-plane piezoelectricity; and InSeBr, InSeI, and InTe$Y$ ($Y$ = Cl, Br, I) MLs show strong visible-light absorption. To optimize performance, we constructed a van der Waals heterojunction (InSI/InSeBr), which demonstrates remarkable photocatalytic properties, including enhanced redox ability, a direct Z-scheme charge transfer pathway, strong visible-light absorption, high carrier mobility, and excellent photocorrosion resistance.

cond-mat.mtrl-sci↗

arXiv2025

First principles study on the oxidation resistance of two-dimensional intrinsic and defective GeO2

Although two-dimensional (2D) oxide semiconductors exhibit remarkable oxidation resistance compared to conventional 2D materials, the microscopic physical processes that govern this behavior at the atomic scale remains elusive. Using first-principles calculations, we investigated the defect formation and oxidation dynamics of the GeO${_2}$ monolayer (ML). The investigations reveal that the intrinsic GeO${_2}$ ML is resistant to oxidation due to strong electrostatic repulsion between surface oxygen ions and approaching O$_2$ molecules, effectively suppressing chemisorption. In contrast, defective GeO$_2$ ML with surface O vacancies shows vulnerability to oxidation with the O$_2$ molecule occupying the vacancy through a low-energy activation energy ($E_a$) of 0.375 eV. Remarkably, the subsequent O$_2$ dissociation into atomic species faces a higher activation barrier ($E_a$ = 1.604 eV), suggesting self-limiting oxidation behavior. Electronic structure analysis demonstrates that oxidation primarily modifies the valence bands of defective GeO${_2}$ MLs through oxygen incorporation, while the conduction bands and electron effective mass recover to pristine-like characteristics. We further proved that the high O$_2$ pressure hinders the formation of the O vacancy, while high temperature increases the oxidation rate in GeO$_2$ ML. These atomic-level insights not only advance our understanding of oxidation resistance in 2D oxides but also provide guidelines for developing stable GeO${_2}$-based nanoelectronic devices.

cond-mat.mtrl-sci↗

arXiv2025

Relativistic Calculations of Energy Levels, Field Shift Factors, and Polarizabilities of Mercury and Copernicium

Mercury (Hg) and superheavy element copernicium (Cn) are investigated using equation-of-motion relativistic coupled-cluster (EOM-RCC) and configuration interaction plus many-body perturbation theory (CI+MBPT) methods. Key atomic properties including ionization potentials (IP), excitation energies (EEs), isotope field shift factors (F), and static electric dipole polarizabilities ({\alpha}) are calculated for ground and low-lying excited states. To evaluate the theoretical accuracy, calculations for both Hg and Cn are performed, with experimental data of Hg serving as benchmarks. Furthermore, basis set dependence has been systematically evaluated in the EOM-RCC calculations, with corresponding uncertainty estimates having been provided. The calculated atomic properties could provide valuable insights into the electronic structure and chemical behavior of superheavy elements.

physics.atom-ph↗

arXiv2025

SeWS/bilayer-SiC heterojunction: An S-scheme photocatalyst with high visible-light absorption, excellent carrier mobility and adjustable band gap

Vertically stacked heterojunctions have garnered significant attention for their tunable electronic structures and photocatalytic performance, making them promising candidates for next-generation nanodevices. Using first-principles calculations, we systematically investigate the electronic structure, optical characteristics, and charge transfer of WSSe/SiC heterojunctions. Our results reveal that SeWS/monolayer-SiC, SeWS/bilayer-SiC, and SWSe/monolayer-SiC exhibit type-II band alignment, whereas SWSe/bilayer-SiC displays type-I alignment. Notably, SeWS/bilayer-SiC possesses a direct bandgap, in contrast to the indirect bandgaps of the other three configurations. Remarkably, the SeWS/bilayer-SiC heterojunction demonstrates a high absorption coefficient ($10^{5}~\mathrm{cm}^{-1}$) in the visible range and exhibits exceptional anisotropy in carrier transport, with an outstanding hole mobility of $9.58 \times 10^{3}~\mathrm{cm}^{2}\,\mathrm{V}^{-1}\,\mathrm{s}^{-1}$ along the Y-direction. Furthermore, combining thermodynamic stability with an S-scheme charge transfer mechanism, this system exhibits superior redox capability for photocatalytic water splitting, achieving a high hydrogen evolution efficiency of 22.15%, which surpasses the commercial viability threshold (10\%). Furthermore, we demonstrate effective band gap modulation via external electric fields and biaxial strains, with optical absorption coefficients exhibiting strong strain dependence. This work provides fundamental insights into the design of WSSe/SiC heterojunctions for high-efficiency photocatalytic and tunable photodetector applications.

cond-mat.mtrl-sci↗

arXiv2024

Prediction of superconductivity in Bilayer Kagome borophene

The element boron has long been central to two-dimensional superconducting materials, and numerous studies have demonstrated the presence of superconductivity in various boron-based structures. Recent work introduced a new variant: Bilayer Kagome borophene, characterized by its bilayer Kagome lattice with van Hove singularity. Using first-principles calculations, our research investigates the unique electronic structure and superconducting properties of Bilayer Kagome borophene (BK-borophene) through first-principles calculations. BK-borophene is identified as a single-gap superconductor with an initial superconducting transition temperature (Tc) of 11.0 K. By strategically doping the material to align its Fermi level with the Van Hove singularity, Tc is significantly enhanced to 30.0 K. The results contribute to the existing understanding of BK-borophene, highlighting its potential as a member of the expanding family of two-dimensional superconducting materials.

cond-mat.supr-con↗

arXiv2024

Interfacial magnetic spin Hall effect in van der Waals Fe3GeTe2/MoTe2 heterostructure

The spin Hall effect (SHE) allows efficient generation of spin polarization or spin current through charge current and plays a crucial role in the development of spintronics. While SHE typically occurs in non-magnetic materials and is time-reversal even, exploring time-reversal-odd (T-odd) SHE, which couples SHE to magnetization in ferromagnetic materials, offers a new charge-spin conversion mechanism with new functionalities. Here, we report the observation of giant T-odd SHE in Fe3GeTe2/MoTe2 van der Waals heterostructure, representing a previously unidentified interfacial magnetic spin Hall effect (interfacial-MSHE). Through rigorous symmetry analysis and theoretical calculations, we attribute the interfacial-MSHE to a symmetry-breaking induced spin current dipole at the vdW interface. Furthermore, we show that this linear effect can be used for implementing multiply-accumulate operations and binary convolutional neural networks with cascaded multi-terminal devices. Our findings uncover an interfacial T-odd charge-spin conversion mechanism with promising potential for energy-efficient in-memory computing.

cond-mat.mes-hall↗

arXiv2024

First-principles Study of Carrier Mobility in MX (M=Sn, Pb; X=P, As) Monolayers

Compounds from groups IV and V have been the focus of recent research due to their impressive physical characteristics and structural stability. In this study, the MX monolayers (M=Sn, Pb; N=P, As) are investigated with first-principles calculations based on Boltzmann transport theory. The results show that SnP, SnAs, and PbAs all exhibit indirect band gaps, whereas PbP is the only semiconductor with a direct band gap. One important finding is that intravalley scattering has a significant impact on electron-phonon coupling. Interestingly, changes in carrier concentration do not affect the electron mobility within these MX monolayers, with SnP exhibiting the highest electron mobility among them. Subsequently, the SnP under a 6% biaxial strain is further explored and the results demonstrated a considerable increase in electron mobility to 2,511.9 cm^2/Vs, which is attributable to decreased scattering. This suggests that MX monolayers, especially SnP, are promising options for 2D semiconductor materials in the future.

cond-mat.mtrl-sci↗