arXiv subjects

Chao Chen Ye

Publications and source records attributed to Chao Chen Ye.

7 recordsLinked to original sources

arXiv2026

PAOFLOW: an automated suite for ab initio electronic, transport, and topological properties of materials

High-throughput first-principles property calculations are often constrained by costly post-processing and dense Brillouin-zone sampling, impeding the creation of large, internally consistent materials-property datasets and limiting AI-driven discovery workflows. Pseudo-atomic-orbital (PAO) Hamiltonians provide an exact tight-binding representation of first-principles electronic structure that enables the calculation of a wide range of electronic, optical, topological, and transport properties at negligible cost, thereby supporting scalable generation of training-quality data and AI-ready data infrastructures. In this work, we present PAOFLOW 3.0 -- an open-source Python suite that automates the construction and analysis of PAO Hamiltonians from plane-wave density functional theory calculations performed with either Quantum ESPRESSO or VASP. The resulting Hamiltonians enable efficient electronic structure interpolation, Fermi surface analysis, optical and dielectric response, transport coefficients, Berry phase and topological quantities, quantum transport, and other materials properties. Compared with previous releases, PAOFLOW 3.0 substantially extends the scope of the package through the introduction of internal projections enabling support for VASP calculations, self-consistent Hubbard U and V corrections obtained using ACBN0 and eACBN0 methods, generation of environment-dependent Slater-Koster tight-binding models, Landauer--BÃŒttiker quantum transport, and calculation of quantum oscillations using the integrated PySKEAF module. The theoretical foundations and the software architecture are presented together with representative calculations illustrating the current capabilities of the package.

cond-mat.mtrl-sci↗

arXiv2026

Double quantum spin Hall phase in bilayer ZrTe$_5$

Quantum spin Hall insulators (QSH) are topological materials that host helical edge states protected against backscattering, making them ideal candidates for dissipationless spin transport. Within the conventional $\mathbb{Z}_2$ classification, only phases with an odd number of edge state pairs ($\mathbb{Z}_2 = 1$) are topologically nontrivial, whereas even-channel systems ($\mathbb{Z}_2 = 0$) lie beyond this framework but can host robust edge transport characterized by a spin Chern number. Experimentally accessible realizations of such phases remain rare, particularly in systems with sizeable band gaps. Here, we show that bilayer ZrTe$_5$ realizes a double quantum spin Hall phase in its energetically most stable structure. Using first principles calculations, we demonstrate that uniaxial strain drives a transition from this phase to a conventional single pair QSH phase with $\mathbb{Z}_2 = 1$. The double QSH phase hosts two pairs of helical edge states, resulting in enhanced edge conductance and a quantized spin Hall response that remains robust over an energy window of up to $\sim$100 meV. These results establish bilayer ZrTe$_5$ as a tunable platform connecting conventional and double QSH phases within a single material. More broadly, they demonstrate that untwisted van der Waals bilayers can host topological phases beyond the conventional $\mathbb{Z}_2$ classification.

cond-mat.mtrl-sci↗

arXiv2026

Dominant orbital magnetization in the prototypical altermagnet MnTe

Altermagnetism is an unconventional form of antiferromagnetism characterized by momentum-dependent spin polarization of electronic states and zero net magnetization, arising from specific crystalline symmetries. In the presence of spin-orbit coupling (SOC) and broken time-reversal symmetry, altermagnets can exhibit finite net magnetization and anomalous Hall effect (AHE), phenomena typically associated with ferromagnets. Due to the dependence of AHE on magnetization, understanding the interplay between spin and orbital contributions to magnetization is essential for interpreting experiments and designing altermagnetic devices. In this work, we use density functional theory to investigate the intrinsic spin and orbital magnetization of the magnetic ground state of the prototypical altermagnet α-MnTe. We find that SOC induces weak ferromagnetism through spin canting, accompanied by a slight in-plane rotation of the Néel vector. Notably, we identify a significant net orbital magnetization of 0.176 μB per unit cell oriented along the z-axis, while the spin magnetization in the same direction is much smaller at 0.002 μB. By varying the chemical potential, we show that the spin magnetization is tunable through hole doping, whereas the orbital magnetization remains robust against carrier density changes. These results highlight the important role of orbital magnetization and establish its relevance for orbital-based phenomena in altermagnets.

cond-mat.mtrl-sci↗

arXiv2025

Multipole analysis of spin currents in altermagnetic MnTe

Altermagnets, a class of unconventional antiferromagnets where antiparallel spins are connected by combined rotational and translational symmetries, have recently emerged as promising candidates for spintronic applications, as they can efficiently generate spin currents while maintaining vanishing net magnetization. Here, we investigate charge transport and spin currents in $α$-MnTe, a prototypical altermagnet, using symmetry analysis within the multipole framework and fully relativistic first-principles calculations using the Kubo formalism. Our results show that different magnetic configurations with Néel vectors $\hat{N}\parallel y$ and $\hat{N}\parallel x$ in MnTe induce distinct order parameters. This distinction gives rise to spin-momentum locking with different parities and magnetic spin Hall effects (magnetic SHEs) with different anisotropies. Strikingly, our calculations show that the combination of intrinsic spin-orbit coupling and altermagnetic spin splitting yields a large magnetic spin Hall angle of up to 16 \% rivaling or exceeding that of heavy metals such as Pt. On the other hand, the anisotropy of the magnetic SHE provides a practical means to identify the type of order parameter. This establishes, through the powerful framework of multipoles, a general approach for studying transport phenomena that extends to a broader class of altermagnets beyond MnTe.

cond-mat.mtrl-sci↗

arXiv2025

Persistent spin textures, altermagnetism and charge-to-spin conversion in metallic chiral crystals TM$_{3}$X$_{6}$

Chiral crystals, due to the lack of inversion and mirror symmetries, exhibit unique spin responses to external fields, enabling physical effects rarely observed in high-symmetry systems. Here, we show that materials from the chiral dichalcogenide family TM$_3$X$_6$ (T = 3d, M = 4d/5d, X = S) exhibit persistent spin texture (PST) - unidirectional spin polarization of states across large regions of the reciprocal space - in their nonmagnetic metallic phase. Using the example of NiTa$_{3}$S$_{6}$ and NiNb$_{3}$S$_{6}$, we show that PSTs cover the full Fermi surface, a rare and desirable feature that enables efficient charge-to-spin conversion and suggests long spin lifetimes and coherent spin transport above magnetic ordering temperatures. At low temperatures, the materials that order antiferromagnetically become chiral altermagnets, where spin textures originating from spin-orbit coupling and altermagnetism combine in a way that sensitively depends on the orientation of the Neel vector. Using symmetry analysis and first-principles calculations, we classify magnetic ground states across the family, identify cases with weak ferromagnetism, and track the evolution of spin textures and charge-to-spin conversion across magnetic phases and different Neel vector orientations, revealing spin transport signatures that allow one to distinguish Neel vector directions. These findings establish TM$_3$X$_6$ as a tunable platform for efficient charge-to-spin conversion and spin transport, combining structural chirality, persistent spin textures, and altermagnetism.

cond-mat.mtrl-sci↗

arXiv2024

Quantum metric of non-Hermitian Su-Schrieffer-Heeger systems

Topological insulators have been studied intensively over the last decades. Earlier research focused on Hermitian Hamiltonians, but recently, peculiar and interesting properties were found by introducing non-Hermiticity. In this work, we apply a quantum geometric approach to various Hermitian and non-Hermitian versions of the Su-Schrieffer-Heeger (SSH) model. We find that this method allows one to correctly identify different topological phases and topological phase transitions for all SSH models, but only when using the metric tensor containing both left and right eigenvectors. Whereas the quantum geometry of Hermitian systems is Riemannian, introducing non-Hermiticity leads to pseudo-Riemannian and complex geometries, thus significantly generalizing from the quantum geometries studied thus far. One remarkable example of this is the mathematical agreement between topological phase transition curves and lightlike paths in general relativity, suggesting a possibility of simulating space-times in non-Hermitian systems. We find that the metric in non-Hermitian phases degenerates in such a way that it effectively reduces the dimensionality of the quantum geometry by one. This implies that within linear response theory, one can perturb the system by a particular change of parameters while maintaining a zero excitation rate.

cond-mat.stat-mech↗

arXiv2024

First-principles studies of fermiology in topological phases of bulk ZrTe$_5$

Topological insulators have been studied intensively over the last decades. Among these materials, three-dimensional (3D) zirconium pentatelluride (ZrTe$_5$) stands out as one of the most intriguing for both theoretical and experimental studies because of its diverse range of distinct topological phases. In this work, we employ density functional theory to study the electronic structure and quantum oscillations exhibited by various topological phases of 3D bulk ZrTe$_5$. We have discovered that by analyzing combined patterns in band structures, Fermi surfaces, and Shubnikov-de Haas (SdH) oscillations we can determine the corresponding topological phase without relying on the conventional calculation of topological invariants or boundary state contributions. This approach facilitates the identification of topological phases in ZrTe$_5$ directly from experimental quantum oscillation measurements. Using this method, we have analyzed the entire process of topological phase transition, revealing changes in the topology of the Fermi pockets and validating the shapes deduced from the experimental data for the topological phases.

cond-mat.mtrl-sci↗