arXiv subjects

Lin-Lin Wang

Publications and source records attributed to Lin-Lin Wang.

At least 19 recordsLinked to original sources

arXiv2026

Drumhead Surface States of Rhombohedral Graphite with Near Ideal Quantum Geometry Condition

The ideal quantum geometry (IQG) condition of equal magnitude between quantum metric ($G(k)$) and Berry curvature ($\Omega(k)$) as in $|\Omega|$/Tr$G$=1 has been associated with realizing fractional Chern insulators for the flat band in few layers of rhombohedral graphene (RG). More recently the IQG condition has also been proposed for superconductivity in the flat band for thick RG layers. Using density functional theory and Wannier functions, we study the symmetry-protected topology of bulk RG, drumhead surface state (DSS) of semi-infinite RG surface, and the IQG condition for thick RG slabs. We find that bulk RG is a weak topological insulator with spin-orbit coupling (SOC), besides being effectively a chiral semimetal with chiral nodal line without SOC. We also find that the DSS flat band of semi-infinite and thick RG slabs have a sizable convex curvature with depth agreeing with the recent angular resolved phono-emission spectroscopy experiment. The calculated IQG also shows a convex shape with the K point at the center having a minimum with approximately $|\Omega|$/Tr$G$$\approx$1. But the inner rim of the DSS region shows the strict IQG condition of $|\Omega|$/Tr$G$=1. These results on semi-infinite and thick RG slabs from first-principles calculations provide useful information for the pristine DSS at the single particle level for future studies to consider when many-body interactions and strong correlations will be included.

cond-mat.mtrl-sci↗

arXiv2026

Observation of Flat Bands in Type-II Weyl Semimetal TaRhTe$_{4}$

Flat bands have been theoretically predicted for decades but have only recently been realized in quantum materials such as magic-angle twisted bilayer graphene, kagome and Lieb lattices, and rare-earth metal compounds. To date, only twisted layered materials have enabled tuning of flat-band energies near the electronic chemical potential, thereby influencing transport and thermodynamic properties. Here, we report the presence of flat bands near the chemical potential in bulk TaRhTe$_{4}$, a noncentrosymmetric van-der Waals type-II Weyl semimetal. Flat bands are rarely observed in Weyl semimetals, particularly in nonmagnetic bulk systems, and the observed flat bands were not predicted by density functional theory calculations. TaRhTe$_{4}$ therefore provides a platform in which nontrivial topology coexists with flat bands near the Fermi level, as evidenced by our angle-resolved photoemission spectroscopy measurements.

cond-mat.mtrl-sci↗

arXiv2026

Magnetic Brightening and Nanoscale Imaging of Spin-Polarized Helical Edge Modes

Efficient sub-10 nm electric transport remains a major challenge for nanoelectronics due to high losses and impedance mismatches in conventional Drude metals. Despite their promise of dissipationless, reflection-free conduction, topologically protected chiral edge modes remain little explored in their nanoscale spin polarized transport-particularly regarding real-space visualization, magnetic field tunability, and high-frequency edge conductivity. Here, we report magnetic brightening and nanoscale visualization of highly spin-polarizable infrared helical edge states using cryogenic magneto-infrared scattering-type scanning near-field optical microscopy (cm-IR-sSNOM). Our measurements reveal magnetic field-induced near-field conductivity at step edges, uncovering quantum spin Hall spin-splitting modes with enhanced infrared polarizability and slightly narrowed near-field profiles. In addition, the infrared edge electrodynamic response scales nearly linearly with atomic layer number, providing compelling evidence that magnetic-field-induced gaps do not disrupt individual-layer edge states at energies of around 100 meV. These results sharply contrast with microwave and DC transport, where even small magnetically induced gaps decrease edge conduction. Magnetically tunable, topologically robust high-frequency edge modes open a pathway toward ultralow-loss nanoscale interconnects and quantum logic architectures for next-generation microelectronics, spintronics and quantum information science.

cond-mat.mes-hall↗

arXiv2026

Superlinear Temperature-Dependent Resistivity and Structural Phase Transition in BaNi$_2$P$_4$

The mechanism of anomalous superlinear temperature-dependent resistivity, $\rho (T)$, in the metallic unconventional clathrate BaNi$_2$P$_4$ was studied by examining its evolution with artificial disorder induced by low-temperature ($\sim$ 20 K) 2.5 MeV electron irradiation. We find a dominant effect of the tetragonal-orthorhombic transition at $T_s$ ($ \sim$373 to 378 K, depending on heat cycle rate and direction) on $\rho (T)$, with standard metallic $T-$linear resistivity above the transition and anomalous behavior in the orthorhombic phase below. The transition is accompanied by the formation of structural domains and a notable (about 4~K) hysteresis in the magnetization and resistivity measurements, clearly showing its first order character. Matthiessen rule is obeyed both above and below the transition, suggesting negligible changes in the electronic structure. This conclusion is supported by the smooth evolution of the Hall effect through the transition. The Hall number is in good agreement with band structure calculations both above and below the transition. The transition temperature is notably suppressed with electron irradiation. Raman scattering at temperatures above room temperature find softening of local Ba vibration mode in the orthorhombic phase on approaching the transition. $^{31}P$ NMR line splits in the orthorhombic phase, suggesting a partial shift of the Ba atom from the central position in the cage. We suggest that local Ba rattling leads to enhanced residual contribution to resistivity in the high temperature tetragonal phase, the decay of which is responsible for the anomalous temperature-dependent resistivity in the orthorhombic phase.

cond-mat.mtrl-sci↗

arXiv2026

A First-principles Study of Weyl Nodal Loop and Multiple Sets of Weyl Points in Trigonal PtBi$_2$

Coexistence of surface superconductivity and Fermi arcs in trigonal $\gamma$-PtBi$_2$ has recently attracted attention for possible realization of topological superconductivity. The Fermi arcs on the two different (0001) surface terminations have been associated with the set of Weyl points just above the Fermi energy (E$_F$). Here using first-principles calculations to explore the band crossings over the full Brillouin zone between the nominally highest valence and lowest conduction bands in $\gamma$-PtBi$_2$, we find a Weyl nodal loop (WNL) and multiple sets of Weyl points (WPs). The main difference between the two reported experimental structural parameters is the magnitude of Bi-layer buckling. While the WNL, bulk gap region and the set of Weyl points just above the E$_F$ are robust, the number and location of the other sets of WPs depend sensitively on the structural parameters with different magnitude of Bi-layer buckling. Besides calculating the 2D Fermi surface with Fermi arcs and quasi-particle interference (QPI) around the E$_F$ in good agreements with ARPES and experimental QPI, we also predict new Fermi arc features at higher energy.

cond-mat.mtrl-sci↗

arXiv2025

Intrinsic Layer-Dependent Surface Energy and Exfoliation Energy of van der Waals Materials

Stacking and twisting 2D van der Waals (vdW) layers have become versatile platforms to tune electron correlation. These platforms rely on exfoliating vdW materials down to a single and few vdW layers. We calculate the intrinsic layer-dependent surface and exfoliation energies of typical vdW materials such as, graphite, h-BN, black P, MX$_2$ (M=Mo and W, X=S, Se and Te), MX (M=Ga and In, X=S, Se and Te), Bi$_2$Te$_3$ and MnBi$_2$Te$_4$ using density functional theory. For exchange-correlation functionals with explicit vdW interaction, a single vdW layer always has the smallest surface energy, giving a surface energy reduction when compared to thicker vdW layers. However, the magnitude of this surface energy reduction quickly decreases with increasing number of atomic layers inside the single vdW layer for different vdW materials. Such atomic-layer-dependence in surface energy reduction helps explain the different effectiveness of exfoliation for different vdW materials down to a single vdW layer.

cond-mat.mtrl-sci↗

arXiv2025

Robust two-dimensional surface superconductivity and vortex lattice in the Weyl semimetal $\gamma$-PtBi$_2$

The layered compound $\gamma$-PtBi$_2$ is a topological semimetal with Fermi arcs at the surface joining bulk Weyl points. Recent work has found signatures of surface superconductivity consisting of gap openings compatible with a critical temperature orders of magnitude larger than the bulk value. However, no superconducting vortices have been identified, raising questions about the robustness of the phase coherence. Here we use very low temperature Scanning Tunneling Microscopy (STM) and find robust superconductivity with T$_C=$2.9 K and H$_{C2}\approx$1.8 T linked to the Fermi arcs. We observe quantized superconducting vortices and the Josephson effect, demonstrating two-dimensional macroscopic quantum phase coherence.

cond-mat.supr-con↗

arXiv2025

Charge density wave in intermetallic oxides R$_5$Pb$_3$O (R = La and Ce)

The R$_5$Pb$_3$O family was discovered decades ago, but has remained largely unexplored. Here, we report single crystal growth and basic characterization for the La and Ce members of this family. At room temperature, these compounds adopt a tetragonal structure (I4/mcm), where R and Pb atoms form linear chains along the c-axis. We identify a second-order structural phase transition at 260 K and 145 K for R = La and Ce, respectively. Single crystal X-ray diffraction reveals a lattice modulation below the transition temperature, resulting in R-Pb pairs in the z direction. The broken symmetry in the low-temperature phases results in a primitive structure with space group P4/ncc. Transport and diffraction measurements, in agreement with density functional theory calculations, support that the R$_5$Pb$_3$O (R = La and Ce) series hosts an electron-phonon coupling driven charge density wave (CDW) at low temperatures. The CDW ordering temperature is suppressed by more than 100 K by the La to Ce substitution, suggesting high pressure-sensitivity. Therefore, this family offers the potential for investigating competing orders in oxides, with heavier rare-earth members still to be explored.

cond-mat.mtrl-sci↗

arXiv2025

Observation of unexpected band splitting and magnetically-induced band structure reconstruction in TbTi$_3$Bi$_4$

The magnetic Kagome materials are a promising platform to study the interplay between magnetism, topology, and correlated electronic phenomena. Among these materials, the RTi3Bi4 family received a great deal of attention recently because of its chemical versatility and wide range of magnetic properties. Here, we use angle-resolved photoemission spectroscopy measurements and density functional theory calculations to investigate the electronic structure of TbTi3Bi4 in paramagnetic and antiferromagnetic phases. Our experimental results show the presence of unidirectional band splitting of unknown nature in both phases. In addition, we observed a complex reconstruction of the band structure in the antiferromagnetic phase. Some aspects of this reconstruction are consistent with effects of additional periodicity introduced by the magnetic ordering vector, while the nature of several other features remains unknown.

cond-mat.str-el↗

arXiv2025

Topography of Fermi Arcs in t-PtBi$_2$ Using High Resolution Angle-resolved Photoemission Spectroscopy

We use high resolution angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) to investigate the electronic structure of trigonal phase ${\rm PtBi_2}$ (t-${\rm PtBi_2}$), a proposed Weyl semimetal that is expected to exhibit topological Fermi Arcs. Our ARPES data elucidates the topography of these objects and confirms their Fermi arc character. The arcs are formed by surface bands that have fairly flat bottom located very close to the chemical potential $\sim$ 6-8 meV, before they merge with bulk bands at higher binding energy. Comparison of the ARPES data with DFT calculations shows good agreement about their location and topography. Data acquired at low temperatures does not show any signatures of superconductivity down to 3 K in terms of expected changes in dispersion due to formation of Bogoliubov quasiparticles or superconducting gap in form of reliable shifts of peaks in energy distribution curves.

cond-mat.mes-hall↗

arXiv2024

Machine-learning Guided Search for Phonon-mediated Superconductivity in Boron and Carbon Compounds

We present a workflow that iteratively combines \textit{ab-initio} calculations with a machine-learning (ML) guided search for superconducting compounds with both dynamical stability and instability from imaginary phonon modes, the latter of which have been largely overlooked in previous studies. Electron-phonon coupling (EPC) properties and critical temperature (T$_c$) of 417 boron, carbon, and borocarbide compounds have been calculated with density functional perturbation theory (DFPT) and isotropic Eliashberg approximation. Our study addresses T$_c$ convergence of Brillouin zone sampling with an ansatz test, stabilizing imaginary phonon modes for significant EPC contributions and comparing performance of two ML models especially when including compounds of dynamical instability. We predict a few promising superconducting compounds with formation energy just above the ground state convex hull, such as Ca$_5$B$_3$N$_6$ (35 K), TaNbC$_2$ (28.4 K), Nb$_3$B$_3$C (16.4 K), Y$_2$B$_3$C$_2$ (4.0 K), Pd$_3$CaB (7.0 K), MoRuB$_2$ (15.6 K), RuVB$_2$ (15.0 K), RuSc$_3$C$_4$ (6.6 K) among others.

cond-mat.supr-con↗

arXiv2024

Band structure and charge ordering of Dirac semimetal EuAl$_4$ at low temperatures

EuAl$_4$ is proposed to host a topological Hall state. This material also undergoes four consecutive antiferromagnetic (AFM) transitions upon cooling below TN1 = 15.4 K in the presence of charge density wave (CDW) order that sets in below TCDW = 140 K. We use angle-resolved photoemission spectroscopy and density-functional-theory calculations to study how magnetic ordering affects the electronic properties in EuAl$_4$. We found changes in the band structure upon each of the four consecutive AFM transitions including band splitting, renormalizations, and appearance of new bands forming additional Fermi sheets. In addition we also found significant enhancement of the quasiparticles' lifetime due to suppression of spin flip scattering, similar to what was previously reported for ferromagnetic EuCd$_2$As$_2$. Surprisingly, we observe that most significant changes in electronic properties occur not at TN1, but instead at the AFM3 to AFM4 transition, which coincides with the largest drop in resistivity.

cond-mat.str-el↗

arXiv2024

Unexpected changes in the band structure within AFM1 state of CeBi

We perform angle-resolved photoemission spectroscopy (ARPES) measurements in conjunction with density functional theory (DFT) calculations to investigate the evolution of the electronic structure of CeBi upon a series of antiferromagnetic (AFM) transitions. We find evidence for a new AFM transition in addition to two previously known from transport studies. We demonstrate the development of an additional Dirac state in the (+-+-) ordered phase and a transformation of unconventional surface-state pairs in the (++--) ordered phase. This revises the phase diagram of this intriguing material, where there are now three distinct AFM states below TN in zero magnetic field instead of two as it was previously thought.

cond-mat.str-el↗

arXiv2024

Strain-modulated Intercalated Phases of Pb Monolayer with Dual Periodicity in SiC(0001)-Graphene Interface

Intercalation of metal atoms at the SiC(0001)-graphene (Gr) interface can provide confined 2D metal layers with interesting properties. The intercalated Pb monolayer (ML) has shown the coexistence of the Gr(10x10)-moire and a stripe phase, which still lacks understanding. Using density functional theory calculation and thermal annealing with ab initio molecular dynamics, we have studied the formation energy of SiC(0001)/Pb/Gr for different coverages of intercalated Pb. Near the coverage of a Pb(111)-like ML mimicking the (10x10)-moire, we find a slightly more stable stripe structure, where one half of the structure has compressive strain with Pb occupying the Si-top sites and the other half has tensile strain with Pb off the Si-top sites. This stripe structure along the Gr zigzag direction has a periodicity of 2.3 nm across the [1-210] direction agreeing with the previous observations using scanning tunneling microscopy. Analysis with electron density difference and density of states show the tensile region has a more metallic character than the compressive region, while both are dominated by the charge transfer from the Pb ML to SiC(0001). The small energy difference between the stripe and Pb(111)-like structures means the two phases are almost degenerate and can coexist, which explains the experimental observations.

cond-mat.mtrl-sci↗

arXiv2024

Design and Predict Tetragonal van der Waals Layered Quantum Materials of MPd$_5$I$_2$ (M=Ga, In and 3$d$ Transition Metals)

Quantum materials with stacked van der Waals (vdW) layers hosting non-trivial band structure topology and magnetism have shown many interesting properties. Using high throughput density functional theory calculations, we design and predict tetragonal vdW-layered quantum materials in the MPd$_5$I$_2$ structure (M=Ga, In and 3d transition metals). We show that besides the known AlPd$_5$I$_2$, the -MPd$_5$- structural motif of three-atomic-layer slabs separated by two I layers can accommodate a variety of metal atoms giving arise to topologically non-trivial features and highly tunable magnetic properties in both bulk and single layer 2D structures. Among them, TiPd$_5$I$_2$ and InPd$_5$I$_2$ host a pair of Dirac points and likely an additional strong topological insulator state for the band manifolds just above and below the top valence band, respectively, with their single layers hosting or near quantum spin Hall states. CrPd$_5$I$_2$ is a ferromagnet with a large out-of-plane magneto-anisotropy energy, desirable for rare-earth-free permanent magnets.

cond-mat.mtrl-sci↗

arXiv2024

Long-range magnetic order induced surface state in GdBi and DyBi

The recent discovery of unconventional surface-state pairs, which give rise to Fermi arcs and spin textures, in antiferromagnetically ordered rare-earth monopnictides attracted the interest in these materials. We use angle-resolved photoemission spectroscopy (ARPES) measurements in conjunction with density functional theory (DFT) calculations to investigate the evolution of the electronic structure of GdBi and DyBi. We find that new surface states, including a Dirac cone, emerge in the AFM state. However, they are located along a direction in momentum space that is different than what was found in NdSb, NdBi, and CeBi. The observed changes in the electronic structure are consistent with the presence of AFM-II-A type order.

cond-mat.str-el↗

arXiv2024

HTESP (High-throughput electronic structure package): a Package for the high-throughput $ab$ $initio$ calculations

High-throughput $ab$ $initio$ calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of extensive theoretical data through computations enables data-driven discovery by constructing machine learning and artificial intelligence models to predict novel compounds and forecast their properties. Efficient usage and extraction of data from these existing online material databases can accelerate the next stage materials discovery that targets different and more advanced properties, such as electron-phonon coupling for phonon-mediated superconductivity. However, extracting data from these databases, generating tailored input files for different $ab$ $initio$ calculations, performing such calculations, and analyzing new results can be demanding tasks. Here, we introduce a software package named "HTESP" (High-Throughput Electronic Structure Package) written in Python and Bash languages, which automates the entire workflow including data extraction, input file generation, calculation submission, result collection and plotting. Our HTESP will help speed up future computational materials discovery processes.

physics.comp-ph↗

arXiv2024

Enhancement of the Curie temperature in single crystalline ferromagnetic LaCrGe$_3$ by electron irradiation-induced disorder

LaCrGe$_3$ has attracted attention as a potential candidate for studies of quantum phase transitions in a ferromagnetic material. The application of pressure avoids a quantum critical point by developing a new magnetic phase. It was suggested that the disorder may provide an alternative route to a quantum critical point. We used low-temperature 2.5 MeV electron irradiation to induce relatively small amounts of point-like disorder in single crystals of LaCrGe$_3$. Irradiation leads to an increase of the resistivity at all temperatures with some deviation from the Matthiessen rule. Hall effect measurements show that electron irradiation does not cause any detectable change in the carrier density. Unexpectedly, the Curie temperature, $T_{\text{FM}}$, \emph{increases} with the increase of disorder from approximately 90 K in pristine samples up to nearly 100 K in the heavily irradiated sample, with a tendency towards saturation at higher doses. Although the mechanism of this effect is not entirely clear, we conclude that it cannot be caused by effective ``doping" or ``pressure" due to electron irradiation. We suggest that disorder-induced broadening of a sharp peak in the density of states, $D(E)$, situated at $E_p=E_F-0.25$ eV below the Fermi energy, $E_F$, causes an increase in $D(E_F)$, leading to an enhancement of $T_\text{FM}$ in this itinerant ferromagnet.

cond-mat.str-el↗