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Vol. 74, No. 17 (2025)

2025-09-05
GENERAL
Ground state of three-component Bose-Einstein condensate with helicoidal spin-orbit coupling
LI Ji, WANG Huanyu
2025, 74 (17): 170302. doi: 10.7498/aps.74.20250587
Abstract +
The spinor Bose-Einstein condensate (BEC) provides an ideal platform for observing and manipulating topological structures, which arise from the spin degrees of freedom and the superfluid nature of the gas. Artificial helicoidal spin-orbit coupling (SOC) in the spinor BEC, owing to the spatially varying gauge potential and the more flexible adjustability, provides possibly an unprecedented opportunity to search for novel quantum states. The previous studies of the BEC with helicoidal SOC mainly focus on the two-component case. However, there are few reports on the studies of helicoidal SOC in three-component BEC. Especially considering one-dimensional three-component BEC, whether the helicoidal SOC can generate previously unknown types of topological excitations and phase diagrams is still an unsolved problem. In this work, by solving quasi one-dimensional Gross-Pitaevskii equations, we study the ground state structure of one-dimensional helicoidal spin-orbit coupled three-component BEC. The numerical results show that the helicoidal SOC can induce a phase separation among the components in ferromagnetic BEC. Through numerical calculations of the system, a phase diagram is obtained as a function of the helicoidal SOC strength and gauge potential, which shows the critical conditions for phase separation and phase miscibility in ferromagnetic BEC. Meanwhile, we also study the influences of the helicoidal SOC and the gauge potential on the antiferromagnetic BEC ground state. The numerical results show that the helicoidal SOC is beneficial for the miscibility in antiferromagnetic BEC. When the helicoidal SOC strength or gauge potential increases, the ground state of antiferromagnetic BEC exhibits a stripe soliton structure. Adjusting the strength of helicoidal SOC or gauge potential can control the transitions between a plane-wave soliton and a stripe soliton. In addition, we show the changes of the particle number density maximum and the number of peaks of stripe solitons for adjusting the helicoidal SOC strength or gauge potential. Our results show that helicoidal spin-orbit coupled BEC not only provides a controlled platform for investigating the exotic topological structures, but also is crucial for the transitions between different ground states. This work paves the way for exploring the topological defect and the corresponding dynamical stability in quantum systems subjected to the helicoidal SOC in future.
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES
Strain-tuned electronic structure and optical properties of anti-perovskite Li3OCl
HU Yuxiao, LI Haipeng, QIU Kang
2025, 74 (17): 177101. doi: 10.7498/aps.74.20250588
Abstract +
The lithium-rich anti-perovskite Li3OCl has emerged as an ideal candidate for next-generation lithium-ion batteries (LIBs) due to its excellent ionic conductivity and wide electrochemical stability window. However, achieving ionic conductivity that meets practical application requirements remains challenging. Strain engineering and opto-ionic effects provide new approaches for optimizing the performance, but currently there is a lack of research on the quantitative regulatory mechanisms by which strain influences the electronic structure and optical properties of Li3OCl (both of which are critical for ionic transport and optoelectronic integration). In this study, first-principles calculations are performed using the HSE06 hybrid functional to systematically investigate the effects of biaxial (+2%)and uniaxial (–2%) strains - on electronic structure and optical properties of Li3OCl.In this study, it is found that strain-free Li3OCl exhibits an indirect bandgap of 6.263 eV. Biaxial tensile strain causes a significant downward shift in the energy of the conduction band minimum (Γ point), reducing the bandgap to 6.023 eV (+2% strain) and reinforcing the indirect bandgap characteristics. Biaxial compressive strain (–2%) expands the bandgap to 6.380 eV and triggers off an upward shift in the Γ-point energy level, leading to a transition from an indirect to a direct bandgap. Uniaxial strain exhibits similar trends but with a smaller regulatory magnitude than biaxial strain. The analysis of density of states shows that tensile strain reduces the Li-p state density near the conduction band minimum while enhancing the hybridization of Li-p with O-p/Cl-p orbitals, optimizing carrier transition channels. Compressive strain increases the electron state density near the Fermi level, enhancing the probability of optical transitions. In terms of optical response, tensile strain induces an overall redshift in the complex dielectric function (ε1(ω) and ε2(ω)), absorption coefficient, and extinction coefficient. Compressive strain causes a systematic blue-shift in optical parameters. Despite the expanded bandgap, the optical absorption intensity is significantly enhanced in the ultraviolet region due to the direct bandgap characteristics and the increased state density at the band edges.This study provides new ideas for studying the applications of Li3OCl in optoelectronic devices and solid-state batteries. By precisely regulating its bandgap and light absorption properties through strain engineering, Li3OCl can adapt to the excitation requirements of different wavelengths of light. For example, in light-controlled solid-state batteries, Li3OCl optimized by tensile strain has a wider light response range (red-shifted to lower energy), which can effectively utilize lower-energy photons (such as near-ultraviolet or the edge of visible light) to excite carriers. On the other hand, Li3OCl optimized by compressive strain has higher light absorption efficiency in specific ultraviolet bands, potentially increasing the concentration of carriers excited by photons in these bands. The strain-optimized Li3OCl can synergistically utilize the light field and stress field to enhance ionic conductivity. In addition, its red-shifted light absorption edge makes it promising as an ultraviolet-visible light conversion layer, expanding the range of light energy utilization. However, in practical applications, further research is needed on the synergistic mechanisms of non-uniform strain, temperature effects, and light-force coupling. Moreover, experimental verification of its interfacial stability and cycle performance is required to promote the practical application of high-performance all-solid-state batteries.
SPECIAL TOPIC—High-pressure modulation and in situ characterization of optoelectronic properties
First-principles study of structure, elasticity, and electronic properties of ternary semiconductor Al4In2N6 under high pressure
CHEN Meijuan, GUO Jiaxin, WU Hao, ZHENG Xiaoran, MIN Nan, TIAN Hui, LI Quanjun, DU Shiyu, SHEN Longhai
2025, 74 (17): 177102. doi: 10.7498/aps.74.20250287
Abstract +
The effects of pressure on the crystal structure, elastic properties, and electronic characteristics of Al4In2N6 are systematically studied using first-principles density functional theory. The lattice constants of Al4In2N6 decrease with the increase of pressure, exhibiting anisotropic compression with greater compressibility along the c-axis. In terms of mechanical properties, the bulk modulus increases with the increase of pressure, indicating enhanced compressive resistance. Notably, the Vickers hardness decreases with the increase of pressure, indicating that high pressure can induce plastic deformation in Al4In2N6. The calculations of elastic constants and phonon spectra confirm that Al4In2N6 retains mechanical and dynamical stability in the pressure range of 0–30 GPa. Electronic structure calculations reveal that Al4In2N6 possesses a direct band gap, and non-overlapping conduction and valence bands at the Fermi level. The conduction band has a higher carrier mobility than the valence band. The band gap increases almost linearly with pressure rising from 3.35 eV at 0 GPa to 4.24 eV at 30 GPa, demonstrating significant pressure-induced modulation of the electronic structure. Furthermore, the analysis of differential charge densities reveals that increasing pressure can strengthen the Al-N and In-N bonds in Al4In2N6 through shortened interatomic distances and stronger atomic interactions, increasing its compression resistance. In summary, this study not only deepens our understanding of the high-pressure properties of Al4In2N6 but also provides theoretical guidance for its application in UV optoelectronics. Pressure-driven modulation of its mechanical and electronic characteristics highlights its potential in efficient high-pressure optoelectronic devices and materials.