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1. A basis-free phase space electronic Hamiltonian that recovers beyond Born–Oppenheimer electronic momentum and current density

   https://doi.org/10.1063/5.0260731  

   Tao, Zhen; Qiu, Tian; Bian, Xuezhi; Duston, Titouan; Bradbury, Nadine; Subotnik, Joseph E (April 2025, The Journal of Chemical Physics)

   We present a phase-space electronic Hamiltonian ĤPS (parameterized by both nuclear position X and momentum P) that boosts each electron into the moving frame of the nuclei that are closest in real space. The final form for the phase space Hamiltonian does not assume the existence of an atomic orbital basis, and relative to standard Born–Oppenheimer theory, the newly proposed one-electron operators can be expressed directly as functions of electronic and nuclear positions and momentum. We show that (i) quantum–classical dynamics along such a Hamiltonian maintains momentum conservation and that (ii) diagonalizing such a Hamiltonian can recover the electronic momentum and electronic current density reasonably well. In conjunction with other reports in the literature that such a phase-space approach can also recover vibrational circular dichroism spectra, we submit that the present phase-space approach offers a testable and powerful approach to post-BO electronic structure theory. Moreover, the approach is inexpensive and can be immediately applied to simulations of chiral induced spin selectivity experiments (where the transfer of angular momentum between nuclei and electrons is considered critical). 

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2. Strain‐Driven Stabilization of a Room‐Temperature Chiral Multiferroic with Coupled Ferroaxial and Ferroelectric Order

   https://doi.org/10.1002/adfm.202416560  

   Ren, Guodong; Jung, Gwan Yeong; Chen, Huandong; Wang, Chong; Zhao, Boyang; Vasudevan, Rama K; Hachtel, Jordan A; Lupini, Andrew R; Chi, Miaofang; Xiao, Di; et al (March 2025, Advanced Functional Materials)

   Abstract Noncollinear ferroic materials are sought after as testbeds to explore the intimate connections between topology and symmetry, which result in electronic, optical, and magnetic functionalities not observed in collinear ferroic materials. For example, ferroaxial materials have rotational structural distortions that break mirror symmetry and induce chirality. When ferroaxial order is coupled with ferroelectricity arising from a broken inversion symmetry, it offers the prospect of electric‐field‐control of the ferroaxial distortions and opens up new tunable functionalities. However, chiral multiferroics, especially ones stable at room temperature, are rare. A strain‐stabilized, room‐temperature chiral multiferroic phase in single crystals of BaTiS₃is reported here. Using first‐principles calculations, the stabilization of this multiferroic phase havingP6₃space group for biaxial tensile strains exceeding 1.5% applied on the basalab‐plane of the room temperatureP6₃cmphase of BaTiS₃is predicted. The chiral multiferroic phase is characterized by rotational distortions of TiS₆octahedra around the longc‐axis and polar displacement of Ti atoms along thec‐axis. The ferroaxial and ferroelectric distortions and their domains inP6₃‐BaTiS₃are directly resolved using atomic resolution scanning transmission electron microscopy. Landau‐based phenomenological modeling predicts a strong coupling between the ferroelectric and the ferroaxial order makingP6₃‐BaTiS₃an attractive test bed for achieving electric‐field‐control of chirality. 

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3. High-pressure induced Weyl semimetal phase in 2D Tellurium

   https://doi.org/10.1038/s42005-023-01460-1  

   Niu, Chang; Zhang, Zhuocheng; Graf, David; Lee, Seungjun; Wang, Mingyi; Wu, Wenzhuo; Low, Tony; Ye, Peide D. (December 2023, Communications Physics)

   Abstract Relativistic Weyl fermion quasiparticles in Weyl semimetal bring the electron’s chirality degree of freedom into the electrical transport and give rise to exotic phenomena. A topological phase transition from a topological trivial phase to a topological non-trivial phase offers a route to control electronic devices through its topological properties. Here, we report the Weyl semimetal phase in hydrothermally grown two-dimensional Tellurium (2D Te) induced by high hydrostatic pressure (up to 2.47 GPa). The unique chiral crystal structure gives rise to chiral fermions with different topological chiral charges ($${{C}}=-{{1}},+{{1}},{{and}}-{{2}}$$ $C=-1,+1,and-2$). The highly tunable chemical potential in 2D Te provides comprehensive information for understanding the pressure-dependent electron band structure. The pressure-induced insulator-to-metal transition, two-carrier transport, and the non-trivial π Berry phase shift in quantum oscillations are observed in the 2D Te Weyl semimetal phase. Our work demonstrates the pressure-induced bandgap closing in the inversion asymmetric narrow bandgap semiconductor 2D Te. 

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4. Magnetochiral tunneling in paramagnetic Co _1/3 NbS ₂

   https://doi.org/10.1073/pnas.2318443121  

   Lim, Seongjoon; Singh, Sobhit; Huang, Fei-Ting; Pan, Shangke; Wang, Kefeng; Kim, Jaewook; Kim, Jinwoong; Vanderbilt, David; Cheong, Sang-Wook (March 2024, Proceedings of the National Academy of Sciences)

   Electric currents have the intriguing ability to induce magnetization in nonmagnetic crystals with sufficiently low crystallographic symmetry. Some associated phenomena include the non-linear anomalous Hall effect in polar crystals and the nonreciprocal directional dichroism in chiral crystals when magnetic fields are applied. In this work, we demonstrate that the same underlying physics is also manifested in the electronic tunneling process between the surface of a nonmagnetic chiral material and a magnetized scanning probe. In the paramagnetic but chiral metallic compound Co_1/3NbS₂, the magnetization induced by the tunneling current is shown to become detectable by its coupling to the magnetization of the tip itself. This results in a contrast across different chiral domains, achieving atomic-scale spatial resolution of structural chirality. To support the proposed mechanism, we used first-principles theory to compute the chirality-dependent current-induced magnetization and Berry curvature in the bulk of the material. Our demonstration of this magnetochiral tunneling effect opens up an avenue for investigating atomic-scale variations in the local crystallographic symmetry and electronic structure across the structural domain boundaries of low-symmetry nonmagnetic crystals. 

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5. Edge reconstruction and emergent neutral modes in integer and fractional quantum Hall phases

   https://doi.org/10.1063/10.0010207  

   Khanna, Udit; Goldstein, Moshe; Gefen, Yuval (May 2022, Low Temperature Physics)

   This paper comprises a review of our recent works on fractional chiral modes that emerge due to edge reconstruction in integer and fractional quantum Hall (QH) phases. The new part added is an analysis of edge reconstruction of the ν = 2/5 phase. QH states are topological phases of matter featuring chiral gapless modes at the edge. These edge modes may propagate downstream or upstream and may support either charge or charge-neutral excitations. From topological considerations, particle-like QH states are expected to support only downstream charge modes. However the interplay between the electronic repulsion and the boundary confining potential may drive certain quantum phase transitions (called reconstructions) at the edge, which are associated to the nucleation of additional pairs of counter-propagating modes. Employing variational methods, here we study edge reconstruction in the prototypical particle-like phases at ν = 1, 1/3, and 2/5 as a function of the slope of the confining potential. Our analysis shows that subsequent renormalization of the edge modes, driven by disorder-induced tunnelling and intermode interactions, may lead to the emergence of upstream neutral modes. These predictions may be tested in suitably designed transport experiments. Our results are also consistent with previous observations of upstream neutral modes in these QH phases and could explain the absence of anyonic interference in electronic Mach-Zehnder setups. 

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