arXiv subjects

Hongsheng Pang

Publications and source records attributed to Hongsheng Pang.

6 recordsLinked to original sources

arXiv2026

Optically Active Fractional Wannier-Center Displacement Drives Giant Second-Harmonic Generation

Electric polarization is a static ground-state Berry-phase property, whereas second-harmonic generation (SHG) and shift current are dynamical optical responses. Their connection is encoded in the shift vector, whose Brillouin-zone average is governed by the band-resolved Berry-phase polarization difference between the optically connected initial and final states. Here we exploit this geometric relation in quantized formal polarization (QFP) crystals, where symmetry-quantized formal-polarization branches correspond to fractional Wannier-center sectors. First-principles screening identifies noncentrosymmetric QFP materials with giant SHG responses, including $\mathrm{InNbBr}_6$ and $\mathrm{InPS}_3$. Band-resolved Berry-phase analysis shows that their dominant optical transitions connect occupied and low-lying unoccupied states whose Wannier centers lie at distinct fractional Wyckoff positions, producing a large transition-resolved Wannier-center displacement. This displacement gives rise to a large shift vector and a dominant shift-vector-related intraband contribution to the static SHG susceptibility. Our results show that symmetry-quantized formal polarization can become optically active through transitions between fractional Wannier-center sectors, providing a symmetry-guided route to giant SHG and shift-current responses.

cond-mat.mtrl-sci↗

arXiv2026

Insulator-to-Metal Transitions Driven by Quantized Formal Polarization Mismatch

We propose a mechanism for insulator-to-metal (IM) transitions driven by the mismatch of quantized formal polarization (QFP), a symmetry-protected bulk invariant. For a material with a low-symmetry insulating phase and a high-symmetry phase that allow distinct QFPs, any continuous path connecting them while preserving the symmetry of the low-symmetry phase must inevitably pass through an IM transition. The reason is that QFP remains invariant along any gapped symmetry-preserving evolution, whereas the high-symmetry phase requires a different QFP, which can only be accommodated by gap closing. First-principles calculations on two representative systems, two-dimensional InPS$_3$ and three-dimensional CdBiO$_3$, confirm this mechanism. Our results establish QFP mismatch as a general symmetry constraint on phase evolution and reveal a new route to symmetry-driven IM transitions in high-symmetry materials.

cond-mat.mtrl-sci↗

arXiv2025

Quantized Polarization Redefines Polar Interfaces

In crystalline solids, the electronic polarization follows the \emph{generalized Neumann's principle}, under which all crystallographic point groups can, in principle, support ferroelectric polarization. However, in high-symmetry structures, polarization is constrained by symmetry operations and becomes quantized into discrete values. We demonstrate that this quantized polarization (QP) is not a mathematical artifact but a \emph{symmetry-protected invariant} that encodes intrinsic information about a material's symmetry and electronic structure. Because of its discrete and non-continuous nature, when two materials with different QPs form an interface, their bulk polarization states cannot be connected adiabatically, compelling the system to develop pronounced interfacial responses: such as metallic states, bound charges, or strong lattice distortions. This theoretical framework provides a unified reinterpretation of classical systems such as the LaAlO$_3$/SrTiO$_3$ interface, revealing it as a prototypical case of QP mismatch. By establishing QP as a fundamental bulk invariant, our work uncovers a universal mechanism governing interfacial electronic phenomena and opens new pathways for the design of functional quantum materials through engineered polarization mismatch.

cond-mat.mtrl-sci↗

arXiv2025

Generalized Neumann's Principle as a Unified Framework for Fractional Quantum and Conventional Ferroelectricity

Monolayer In$_2$Se$3$ exhibits unexpected in-plane polarization, despite having $C_{3v}$ symmetry, a feature that was traditionally considered forbidden by symmetry. To explain this remarkable behavior, Ji et al. proposed the concept of fractional quantum ferroelectricity (FQFE), in which polarization occurs in fractional multiples of a quantum, and argued that this phenomenon violates {\it conventional} Neumann's principle. In this Letter, we introduce a generalized form of Neumann's principle and demonstrate that both FQFE and conventional ferroelectricity can be consistently described within this unified theoretical framework. We propose a method, based on the generalized Neumann's principle, for the systematic identification of FQFE materials. This approach is straightforward to apply and offers a clear conceptual understanding and deep physical insight for FQFE. Using this method, we determine all symmetry-allowed FQFE cases across the 32 crystallographic point groups. Since practical applications rely on the ability to control polarization, we further show that FQFE can be effectively switched via coupling with conventional polarization. Using HfZnN$_2$ as an illustrative example, we reveal the underlying mechanism of this coupling and outline a strategy to identify other materials with similar switching behavior.

cond-mat.mtrl-sci↗

arXiv2023

Tuning of Berry Curvature Dipole in TaAs slabs: An effective Route to Enhance Nonlinear Hall Response

In materials without inversion symmetry, Berry curvature dipole (BCD) arises from the uneven distribution of Berry curvature in momentum space. This leads to nonlinear anomalous Hall effects even in systems with preserved time-reversal symmetry. A key goal is to engineer systems with prominent BCD near the Fermi level. Notably, TaAs, a type-I Weyl semimetal, exhibits substantial Berry curvature but a small BCD around the Fermi level. In this study, we employed first-principles methods to comprehensively investigate the BCD in TaAs. Our findings reveal significant cancellation effects not only within individual Weyl points but crucially, among distinct Weyl point pairs in bulk TaAs. We propose a strategic approach to enhance the BCD in TaAs by employing a layer-stacking technique. This greatly amplifies the BCD compared to the bulk material. By tuning the number of slab layers, we can selectively target specific Weyl point pairs near the Fermi level, while quantum confinement effects suppress contributions from other pairs, mitigating cancellation effects. Especially, the BCD of an 8-layer TaAs slab surpasses the bulk value near the Fermi level by orders of magnitude.

cond-mat.mtrl-sci↗

arXiv2021

Flatband-Induced Itinerant Ferromagnetism in RbCo$_2$Se$_2$

$A$Co$_2$Se$_2$ ($A$=K,Rb,Cs) is a homologue of the iron-based superconductor, $A$Fe$_2$Se$_2$. From a comprehensive study of RbCo$_2$Se$_2$ via measurements of magnetization, transport, neutron diffraction, angle-resolved photoemission spectroscopy, and first-principle calculations, we identify a ferromagnetic order accompanied by an orbital-dependent spin-splitting of the electronic dispersions. Furthermore, we identify the ordered moment to be dominated by a $d_{x^2-y^2}$ flatband near the Fermi level, which exhibits the largest spin splitting across the ferromagnetic transition, suggesting an itinerant origin of the ferromagnetism. In the broader context of the iron-based superconductors, we find this $d_{x^2-y^2}$ flatband to be a common feature in the band structures of both iron-chalcogenides and iron-pnictides, accessible via heavy electron doping.

cond-mat.supr-con↗