arXiv subjects

Ke-Xin Pang

Publications and source records attributed to Ke-Xin Pang.

8 recordsLinked to original sources

arXiv2026

Mixed-dimensional topological charge compensation beyond Weyl-node pairing

The Nielsen-Ninomiya no-go theorem requires the total topological charge ($C$) in a periodic Brillouin zone to vanish, conventionally leading to opposite-chirality pairs of Weyl points (WPs). A charged nodal surface (NS) provides an alternative mechanism for compensating a same-chirality Weyl pair, yet the general symmetry constraints governing this configuration and its electronic realization remain unexplored. Here, by an exhaustive analysis of all 1651 magnetic space groups (MSGs), with and without spin-orbit coupling, we identify only 13 type-II MSGs that permit the realization of a minimal unpaired mixed-dimensional configuration comprising a single $|C|=2$ NS and two same-chirality $|C|=1$ WPs. Guided by this symmetry framework, we identify the chiral boron allotrope THC-B$_{30}$ as the first electronic realization of this unconventional topology. First-principles calculations reveal only two WPs with $C=-1$ and one NS with $C=+2$, satisfying global topological charge neutrality and exhibiting unconventional Fermi arcs connecting the WP and NS projections. Moreover, strain-induced topological phase transitions redistribute topological charge among distinct band-degeneracy manifolds. Our findings establish a symmetry-guided route to realizing same-chirality Weyl pairs through mixed-dimensional charge compensation beyond conventional Weyl-node pairing.

cond-mat.mtrl-sci↗

arXiv2026

Crystoria: A Large-Scale Crystal Dataset Linking Thermodynamic and Dynamical Stability for Materials AI

Large-scale crystal databases have transformed materials discovery by making millions of structures and thermodynamic properties accessible to materials informatics. Yet dynamical stability remains sparsely characterized at a comparable scale because its evaluation is substantially more computationally demanding than conventional structure and energy calculations. This mismatch creates a critical gap between the rapidly expanding crystal-structure space and the physical information available for materials research and machine learning. Here we introduce Crystoria, a large-scale crystal dataset designed to bring dynamical stability to the scale of modern materials data. We construct Crystoria by systematically curating low-energy and metastable inorganic crystals, standardizing their structural identities, and combining machine-learning-accelerated structural relaxation with phonon-based dynamical screening. The resulting dataset contains 2,649,640 crystal structures, spanning 89 elements, 219 of the 230 space groups, and primitive cells containing 1-48 atoms. Among them, 1,793,353 structures (67.68%) are classified as dynamically stable, revealing substantial variation in dynamical stability across chemical and crystallographic space. By bringing dynamical stability to the scale of millions of crystal structures, Crystoria provides a physically grounded foundation for materials artificial intelligence (AI) and enables systematic exploration of the dynamical crystal landscape.

cond-mat.mtrl-sci↗

arXiv2026

Symmetry-constrained coexistence of charge-three and charge-one Weyl points in nonmagnetic crystals

High-charge Weyl semimetals (WSMs), particularly those hosting charge-three Weyl point (C-3 WPs), have attracted considerable interest owing to their unconventional topological properties and enhanced boundary phenomena. However, ideal C-3 WSMs remain rare, and the symmetry-constrained coexistence of charge-three and charge-one Weyl point (C-1 WPs) in nonmagnetic crystals remains largely unexplored. Here, we investigate a representative eight-node Weyl configuration, consisting of two C-3 WPs and six C-1 WPs with opposite chirality, corresponding to two identical $\{3,-1,-1,-1\}$ irreducible Weyl molecules. By combining topological charge conservation with space-group symmetry analysis, we systematically classify all 230 space groups and identify 12 and 23 candidate groups without and with spin--orbit coupling (SOC), respectively. First-principles calculations without SOC reveal that the boron allotropes TBR-B$_{48}$ and chiral OBD-B$_{48}$ realize this configuration, hosting hourglass-type and non-hourglass-type C-3 WPs, respectively. Surface-state calculations reveal six Fermi-arc branches at the shared projection of the charge-three pair and three at each individual projection. Reversing the structural chirality of OBD-B$_{48}$ reverses the signs of all Weyl charges, establishing a direct correspondence between crystal and momentum-space chirality. Furthermore, breaking the protecting $C_6$ symmetry in TBR-B$_{48}$ splits each C-3 WP into three C-1 WPs and reconstructs the surface Fermi arcs. Our work establishes symmetry-based guidelines for designing and searching for nonmagnetic WSMs hosting charge-three and charge-one Weyl-point coexistence.

cond-mat.mtrl-sci↗

arXiv2026

Irreducible Weyl Semimetals

A key objective in Weyl-semimetal (WSM) research is to identify phases built from minimal configurations of Weyl points (WPs), which provide the simplest settings for investigating the intrinsic physics of chiral topological charges. Pang et al. [Phys. Rev. Res. 8, 033304 (2026)] recently established that crystallographically realizable WSMs can be decomposed into linear combinations of 16 minimal "irreducible Weyl molecules" (IWMs). A fundamental question remains unresolved: which of these non-decomposable configurations can themselves form standalone crystalline phases? Here we introduce irreducible Weyl semimetals (IWSMs), in which two bands crossing near the Fermi level form an elementary symmetry-compatible complex whose complete Weyl-node configuration is charge neutral and crystallographically indivisible. Combining all 1651 magnetic space groups with Weyl-orbit multiplicities and band-compatibility relations, we classify IWSMs formed by crystalline-symmetry-protected twofold WPs. Only ten of the sixteen primitive inventories admit one-copy realizations, comprising four Pair, four Split, and two Mixed charge-node architectures. Remarkably, this classification uncovers five unconventional and previously unrecognized topological phases: the charge-three Pair IWSM {3, -3}; the Split IWSMs {3, -1, -1, -1}, and {4, -1, -1, -1, -1}; and the Mixed IWSMs {3, 1, -2, -2} and {3, 3, -2, -2, -2}. For all ten classes, symmetry-constrained lattice models verify the complete node inventories, Chern charges, and surface chiral-flow incidence. Our results establish crystalline irreducibility as a phase-level organizing principle beyond individual Weyl nodes and provide a symmetry-resolved framework for identifying minimal Weyl complexes in electronic, phononic, and photonic systems.

cond-mat.mtrl-sci↗

arXiv2026

Symmetry-protected triplet Weyl complexes

The Nielsen-Ninomiya theorem dictates that Weyl nodes must appear in pairs of opposite chirality to preserve global charge neutrality. However, in crystals, specific crystalline symmetries can stabilize multi-Weyl nodes, circumventing this pairwise constraint and enabling compensated Weyl complexes with mixed chiral charges. The minimal configuration of this type is a triplet Weyl complex (TWC), comprising exactly three Weyl nodes. Here, we systematically investigate the symmetry conditions required to realize TWCs. By screening all 1651 magnetic space groups (MSGs) in both spinless and spinful systems, we establish that: (i) Only TWCs with charge magnitudes of $\{1,1,2\}$ and $\{1,2,3\}$ are permitted; (ii) the $\{1,1,2\}$ configuration can be realized in 166 spinless MSGs and 70 spinful MSGs; and (iii) the $\{1,2,3\}$-TWCs, which has not been reported before, can occur in 10 MSGs for both spinless and spinful cases. We explicitly demonstrate the existence of $\{1,2,3\}$-TWC in a tight-binding model. Furthermore, we present the first electronic realization of $\{1,1,2\}$-TWC topological semimetal state in the chiral carbon allotrope DZQH-C$_{36}$, in which the three Weyl nodes form a collinear configuration, leading to a characteristic ``S''-shaped surface Fermi arc pattern. Our findings uncover novel topological states featuring mixed chiral charges and provide guidance for exploring their physics in concrete material systems.

cond-mat.mtrl-sci↗

arXiv2026

Symmetry-protected four double-Weyl fermions and their topological phase transitions in nonmagnetic crystals

Realizing Weyl semimetals (WSMs) with the minimal number of Weyl points (WPs) fundamentally simplifies extracting intrinsic topological responses. While a minimum of four conventional ($|C|=1$) WPs in nonmagnetic crystals is well-established, the exact symmetry requirements and material realization for the unique configuration of four unconventional double-Weyl points (DWPs, $|C|=2$) remain unresolved. Here, we establish rigorous crystalline symmetry constraints restricting the existence of exactly four symmetry-protected DWPs to merely 28 space groups in both nonmagnetic spinless and spinful systems. Guided by this classification, we identify an $sp$$^2$--$sp$$^3$ hybridized chiral carbon allotrope, THRLN-C$_{32}$, as an ideal candidate hosting precisely this four-DWP configuration near the Fermi level. These $C_4$-protected DWPs project extended or closed-loop Fermi arcs onto the surface Brillouin zone, providing unambiguous spectroscopic signatures. Furthermore, external strain drives profound topological phase transitions encapsulated in a unified evolution landscape: the pristine four-DWP state dissociates into two exotic three-terminal Weyl complexes, degenerates into eight conventional $|C|=1$ WPs, or collapses into a trivial insulator. This work provides a definitive theoretical framework for minimal double-WSMs in nonmagnetic spinful systems and introduces an optimal material platform for investigating strain-tunable topological quantum phenomena.

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 $Γ$ 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↗