Journal of Physics: Condensed Matter最新文献

Real-time time-dependent density-functional theory molecular dynamics (rt-TDDFT-MD) reveals the nonadiabatic dynamics of the ultrafast photoinduced structural transition in a typical phase-change material antimony (Sb) with Peierls distortion (PD). As the excitation intensity increases from 3.54% to 5.00%, three distinct structural transition behaviors within 1 ps are observed: no PD flipping, nonvolatile-like PD flipping, and nonstop back-and-forward PD flipping. Analyses on electron-phonon and phonon-phonon couplings indicate that the excitation-activated coherent A_1gphonon mode by electron-phonon coupling drives the structural transition within several hundred femtoseconds. Then, the energy of coherent motions are transformed into that of random thermal motions via phonon-phonon coupling, which prevents the A_1g-mode-like coherent structure oscillations. The electron-phonon coupling and coherent motions will be enhanced with increasing the excitation intensity. Therefore, a moderate excitation intensity that can balance the coherent and decoherent thermal movements will result in a nonvolatile-like PD flipping. These findings illustrate important roles of nonadiabatic electron-phonon/phonon-phonon couplings in the ultrafast laser-induced structural transitions in materials with PD, offering insights for manipulating their structures and properties by light.

Atom probe tomography (APT) is a powerful technique for three-dimensional (3D) atomic-scale imaging, enabling the accurate analysis on the compositional distribution at the nanoscale. How to accurately reconstruct crystallographic information from APT data, however, is still a great challenge due to the intrinsic nature of the APT technique. In this paper, we propose a novel approach that consists of the modified forward simulation process and the backward machine learning process to recover the tested crystal from APT data. The high-throughput forward simulations on Al single crystals of different orientations generate 10 000 original 3D images and data augmentation is implemented on the original images, resulting in 100 000 3D images. The big data allows the development of deep learning models and three deep learning algorithms of Convolutional Neural Network (CNN), Vision Transformer (ViT), and Variational Autoencoder (VAE) are used in the backward process. After training, the ViT model performs superior than the CNN and VAE models, which can recover the crystalline orientation outstandingly, as evaluated by the coefficient of determinationR2and the Mean Percent Error (MPE), viz.,R2= 0.93 and MPE = 0.43%,R2= 0.97 and MPE = 0.35%, andR2= 0.93 and MPE = 0.77% for the rotation anglesϕ,ψandθ, respectively, on the test dataset. The present work clearly demonstrates the capability of deep learning models in the recovery of the tested crystals from APT data, thereby paving the way for the further development of large artificial intelligent models of APT.

We investigate the effects of off-resonant THz-frequency laser light coupling to bound few-body electron-hole system, i.e. the exciton and negatively charged trion confined in quantum wire. To solve this problem, we first conduct a unitary Hennerberger-Kramers transformation of the Hamiltonian and diagonalize its perturbative approximation to obtain the exciton and trion Floquet states. Within this framework, the light-matter coupling renormalizes an attractiveehinteraction, leaving the repulsiveeeunchanged, thus modifying corresponding two-particle correlation energies. Generally, the correlation energy ofehwould exceed theeeone for a semiconductor material with strongly localized heavy holes. However, as the former is weakened by increasing laser intensity, this relation can be reversed. Consequently, the trion may dissociate unconventionally, the hole gradually decouples from still strongly interacting electrons, and adequate energy and optical spectra changes accompany this process. The energy levels of the exciton and trion Floquet states are raised, while their optical brightness smoothly decreases for stronger laser intensities. We also show this process can be further modified by breaking the mirror symmetry of wire with a static electric field, and then the occurrence of the avoided crossings between the lowest energy levels of the trion depends on the laser intensity. These anticrossings shall be observed experimentally, confirming thus the usefulness of Floquet engineering for fast manipulations of the few-particle states in electron-hole systems on a subpicosecond time scale.

We introduce a refined tight-binding (TB) model for Pt-based jacutingaite materialsPt2NX3, (N= Zn, Cd, Hg; X = S, Se, Te), offering a detailed representation of the low-energy physics of its monolayers. This model incorporates all elements with significant spin-orbit coupling contributions, which are essential for understanding the topological energy gaps in these materials. Through comparison with first-principles calculations, we meticulously fitted the TB parameters, ensuring an accurate depiction of the energy bands near the Fermi level. Our model reveals the intricate interplay between the Pt 3eandNmetal orbitals, forming distinct kagome and honeycomb lattice structures. Applying this model, we explore the edge states of Pt-based jacutingaite monolayer nanoribbons, highlighting the sensitivity of the topological edge states dispersion bands to the nanostructures geometric configurations. These insights not only deepen our understanding of jacutingaite materials but also assist in tailoring their electronic properties for future applications.

Computer atomistic simulations based on density functional theory were carried out to investigate strain induced phase transitions in aluminium nitride (AlN). The wurtzite to graphitic and graphitic to wurtzite transformations were investigated at the atomic level and their physical origins were identified. Both phase transitions were found to be of the first order. The wurtzite to graphitic phase transition takes place in the tensile regime at a strain value of +7%. The driving force for this transformation was identified to be an elastic instability induced by tensile strain. A hysteresis was demonstrated where the graphitic structure is separated from the wurtzite by a kinetic energy barrier. The origin of the observed hysteresis is due to the asymmetry of bond formation and bond breaking associated with the wurtzite to graphitic and graphitic to wurtzite transitions, respectively. A dynamic instability taking place at +3%, along the graphitic path, prevents the hysteresis to fully occur. The possible occurrence of the hysteresis has then to be taken into account when growing the graphitic phase by heteroepitaxy. Otherwise, maintaining the graphitic structure at low strain, through the hysteresis, offers new possibilities in the development of novel future applications.

There has been controversy about the driving force of the nematic order in the FeSe superconductor. Here, we present a detailed study of the⁵⁷Fe Mössbauer spectra of FeSe single-crystal powders, focusing on the temperature dependences of the hyperfine parameters in the vicinity of the nematic transition temperature,T_s∼ 90 K. The nematicity-induced splitting ofd_xzandd_yzbands, obtained from the anomalous increase in quadrupole splitting nearT_s, starts at 143 K. The temperature evolution of the lattice dynamics, deduced from the recoilless fractions and second-order Doppler shifts, is found to undergo successively two segments of phonon-softening (160 K-105 K) and phonon-hardening (105 K-90 K), related to the appearance of local orthorhombic distortions aboveT_sand the establishing way of the associated nematic correlations. Analysis of the linewidths shows that spin fluctuations occur not only below 70 K but also acrossT_s(105 K-70 K), accompanied by the non-Fermi liquid behavior of the electrons. The results demonstrate the strong interactions between lattice, spin, and electron degrees of freedom in the vicinity ofT_sand that the lattice degrees of freedom may play an essential role in driving the nematic order for FeSe.

Triply degenerate nodal point (TP) fermions, lacking elementary particle counterparts, have been theoretically anticipated as quasiparticle excitations near specific band crossing points constrained by distinct space-group symmetries instead of Lorentz invariance. Here, based onfirst-principlescalculations and symmetry analysis, we demonstrate the presence of TP fermions in Heusler alloys. Furthermore, we predict that these Heusler alloys are dynamically stable, exhibiting TP fermions along four distinctC₃axes in the F-43m space group. We show thatα-LiCaPdSb harbours peculiar Fermi arcs and surface states on the (111) and (001) crystal facets, owing to the coexistence of threefold rotational and time reversal symmetry. More interestingly, a modest tensile strain can increase the distance of fermions along the Γ-Lhigh symmetric line by as much as 21.10%, which give rise to measurable Fermi arcs. Furthermore, we investigate non-trivial topological insulator phase inβ-LiCaPdSb, by changing the chemical environment through placing transition metal atoms at various Wyckoff positions. Theβ-LiCaPdSb harbour a semi-metallic nature, and by breaking cubic symmetry, it undergoes a transition from semi-metal to a non-trivial topological insulator. In addition, for the first time, rare-earth LaPtBi half-Heusler alloy is examined under strain to uncover multiple band inversions associated with the TP fermionic phase. The observed multiple band inversion is entirely unaffected by spin-orbit coupling. We show that the LaPtBi compound hosts TP fermions, which are linked to aZ2topological invariant. Remarkably, with clear band crossings and multiple band inversion, we point out the possibilities of the LaPtBi for displaying a rich topological phase diagram. Our work provides a prototype material platform for experimental detection through angle-resolved photoemission spectroscopy or scanning tunnelling spectroscopy and practical spintronic applications.

Spin dynamics in the van der Waals antiferromagnet FeGa₂S₄with triangular lattices are investigated using magnetometry, neutron scattering, and muon spin relaxation measurements. The characteristic spin relaxation time is thoroughly clarified over thirteen orders of magnitude. Although the temperature dependence of DC and AC susceptibilities recalls a conventional spin-glass transition, nonlinear susceptibilities showing no divergences at the anomalous temperature,T∗=16.87(7) K, deny that and instead hint at other mechanisms. Elastic neutron scattering together with previously measured muon results depict a slowly fluctuated (∼10-5 s) spin state aboveT∗. In juxtaposing the underlying simplest structure among frustrated magnets with an intricate hierarchy of time scales, FeGa₂S₄can be a playground for studying temporal spin correlations in the two-dimensional limit.

Motivated by the experiment of electrostatic conveyor belt for indirect excitons (Winbowet al2011Phys. Rev. Lett.106196806), we studied the exciton patterns for understanding the exciton dynamics. By analyzing the exciton diffusion, we found that the patterns mainly came from the photoluminescence of two kinds of excitons. The patterns near the laser spot came from the hot excitons which can be regarded as the classical particles. However, the patterns far from the laser spot come from the cooled or coherent excitons. Considering the finite lifetime of Bosonic excitons and of the interactions between them, we built a time-dependent nonlinear Schrödinger equation including the non-Hermitian dissipation to describe the coherent exciton dynamics. The real-time and imaginary-time evolutions were used alternately to solve the Schrödinger equation to simulate the exciton diffusion accompanied by the exciton cooling in the moving lattices. By calculating the escape probability, we obtained the transport distances of the coherent excitons in the conveyor, consistent with the experimental data. The cooling speed of excitons was found to be important in coherent exciton transport. Moreover, the plateau in the average transport distance cannot be explained by the dynamical localization-delocalization transition induced by the disorders.

Bandgap engineering of low-dimensional materials forms a robust basis for advancements in optoelectronic technologies. Platinum diselenide (PtSe₂) material exhibits a transition from semi-metal to semiconductor (SM-SC) when going from bulk to monolayer. In this work, density functional theory (DFT) with various van der Waals (vdW) corrections has been tested to study the effect of the layer-number on the structural and electronic properties of the PtSe₂material. The considered vdW corrections gave different results regarding the number of layers at which the SM-SC transition occurs. This variation is due to the different interlayer distances found for each correction, revealing the sensitivity of the bandgap to this distance in addition to the layer number. In fact, the bandgap increases with the increasing of the interlayer distance, due to the energy shift of conduction and valence bands dominated by Se-p_zorbitals. According to the comparison with the available experimental data, the vdW corrections vdW-DF and rVV10 gave the most accurate results. Moreover, the control of the interlayer distance via vertical compressive strain led to the bandgap tuning of semiconductor PtSe₂BL. Indeed, a semi-metal character of PtSe₂BL can be obtained under 17% vertical strain. Our work shows a deep understanding of the correlation between the structural and electronic properties, and thus a possibility to tune the bandgap by strain means.