{"title":"Electronic, optical and thermoelectric behavior of KCuX (X = S, Se, Te) monolayers.","authors":"Neelam Gupta, Shubham Kumar, Shivani Rani, Puja Kumari, Subhasmita Kar, Rajeev Ahuja, Soumya Jyoti Ray","doi":"10.1088/1361-648X/ad84a8","DOIUrl":"10.1088/1361-648X/ad84a8","url":null,"abstract":"<p><p>In the past few decades, two-dimensional materials gained huge deliberation due to their outstanding electronic and heat transport properties. These materials have effective applications in many areas such as photodetectors, battery electrodes, thermoelectrics, etc. In this work, we have calculated structural, electronic, optical, and thermoelectric (TE) properties of KCuX (X = S, Se, Te) monolayers (MLs) with the help of first-principles-based calculations and semi-classical Boltzmann transport equation. The phonon dispersion calculations demonstrate the dynamical stability of the KCuX (X = S, Se, Te) MLs. Our results show that the MLs of KCuX (X = S, Se, Te) are semiconductors with band gaps of 0.193 eV, 0.26 eV, and 1.001 eV respectively, and therefore they are suitable for photovoltaic applications. The optical analysis illustrates that the maximum absorption peaks of the KCuX (X = S, Se, Te) MLs are located in the visible and ultraviolet regions, which may serve as a promising candidate for designing advanced optoelectronic devices. Furthermore, thermoelectric properties of the KCuS and KCuSe MLs, including Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor and figure of merit are calculated at different temperatures of 300 K, 600 K, and 800 K. Additionally, we also focus on the analysis of Grüneisen parameter and various scattering rates to further explain their ultra-low thermal conductivity. Our results show that KCuS and KCuSe possess ultra-low lattice thermal conductivity value of 0.15Wm-1K-1and 0.06Wm-1K-1respectively, which is lower than those of recently reported KAgSe (0.26Wm-1K-1at 300 K) and TlCuSe (0.44Wm-1K-1at 300 K), indicating towards the large value of ZT. These materials are found to possess desirable thermoelectric and optical properties, making them suitable candidates for efficient thermoelectric and optoelectronic device applications.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142391363","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Multiplet XPS analysis of the Mn 2<i>p</i>for Mn<sub>3</sub>O<sub>4</sub>thin films.","authors":"Jade Barreto, Paul S Bagus, Fernando Stavale","doi":"10.1088/1361-648X/ad8b91","DOIUrl":"10.1088/1361-648X/ad8b91","url":null,"abstract":"<p><p>In this work, we performed a detailed analysis of the x-ray photoemission spectroscopy (XPS) of the Mn 2<i>p</i>peak for Mn<sub>3</sub>O<sub>4</sub>(001) thin films. This is a challenging task since Mn<sub>3</sub>O<sub>4</sub>is composed of two different cations, Mn<sup>2+</sup>at tetrahedral and Mn<sup>3+</sup>at octahedral sites, which both contribute to the XPS spectra. The oxide spectra consist of many multiplets arising from the angular momentum coupling of the open Mn 2<i>p</i>and 3<i>d</i>shells, thus increasing the spectrums' complexity. Moreover, the energy spacing and intensities of the different multiplets also reflect the covalent mixing between Mn 3<i>d</i>and O 2<i>p</i>shells. However, we show that a detailed analysis, which provides relevant information about the cations in the oxide structure, is possible. We prepared experimentally different Mn<sub>3</sub>O<sub>4</sub>films on Au(111), and their structure was monitored with the diffraction pattern obtained with low-energy electron diffraction. The Mn 2<i>p</i>spectra were fit, guided by cluster model theoretical predictions, and checked for films prepared at different oxygen partial pressures. Therefore, we could observe the Mn<sup>2+</sup>and Mn<sup>3+</sup>cations' relative concentration in the Mn 2<i>p</i>mains peaks.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142502596","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Ultralow magnetic susceptibility in pure and Fe(Bi)-doped Au-Pt alloys improved by structural strain regulation.","authors":"Jun-Tao Ma, Ye-Lei Xiao, Butian Zhang, Shun Wang, Ze-Bing Zhou, Hua-Hua Fu","doi":"10.1088/1361-648X/ad8ab8","DOIUrl":"10.1088/1361-648X/ad8ab8","url":null,"abstract":"<p><p>Designing and manufacturing multi-component alloy samples with ultralow magnetic susceptibility<i>χ</i>(<10<sup>-6</sup>cm<sup>3</sup>mol<sup>-1</sup>) is crucial for producing high-quality test masses to successfully detect gravitational wave in the LISA and TianQin projects. Previous research has idenfified AuPt alloys as a potential candidate for test masses, capable of achieving ultralow magnetic susceptibility that meets the requirements from both theoretical and experimental perspectives. In this study, we discover that the structural strain regulation (i.e. tensile and stress) can effectively optimize and further reduce the ultralow magnetic susceptibility of AuPt allpys, while fully understanding their underlying physical mechanisms. More importantly, even when doped with trace elements such as Fe or Bi impurity, strain regulation can still effectively reduce the magnetic susceptibility of the doped AuPt alloy to the desired range. Our theoretical calculations also reveal that, when the strain ratio<i>η</i>is controlled within in a relatively small range (<2.0%), the regulaton effect on the ultralow magnetic susceptibilities of pure or doped-AuPt alloys remains significant. This property is beneficial for achieving ultralow or even near-zero magnetic susceptibility in real AuPt alloy samples.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142502598","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Meng Niu, Shun-Yao Qin, Bai-Qian Wang, Nian-Ke Chen, Xian-Bin Li
{"title":"Ultrafast structural transition and electron-phonon/phonon-phonon coupling in antimony revealed by nonadiabatic molecular dynamics.","authors":"Meng Niu, Shun-Yao Qin, Bai-Qian Wang, Nian-Ke Chen, Xian-Bin Li","doi":"10.1088/1361-648X/ad8696","DOIUrl":"10.1088/1361-648X/ad8696","url":null,"abstract":"<p><p>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<sub>1g</sub>phonon 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<sub>1g</sub>-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.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142468312","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Machine learning assisted crystallographic reconstruction from atom probe tomographic images.","authors":"Jie-Ming Pu, Shuai Chen, Tong-Yi Zhang","doi":"10.1088/1361-648X/ad81a2","DOIUrl":"10.1088/1361-648X/ad81a2","url":null,"abstract":"<p><p>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.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142348883","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Floquet engineering of interparticle correlations in electron-hole few-body system for strong radial confinement.","authors":"G Dziembaj, T Chwiej","doi":"10.1088/1361-648X/ad882c","DOIUrl":"10.1088/1361-648X/ad882c","url":null,"abstract":"<p><p>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 attractive<i>eh</i>interaction, leaving the repulsive<i>ee</i>unchanged, thus modifying corresponding two-particle correlation energies. Generally, the correlation energy of<i>eh</i>would exceed the<i>ee</i>one 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.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142468304","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
G Santos-Castro, L K Teles, I Guilhon Mitoso, J M Pereira
{"title":"Tight-binding model of Pt-based jacutingaites as combination of the honeycomb and kagome lattices.","authors":"G Santos-Castro, L K Teles, I Guilhon Mitoso, J M Pereira","doi":"10.1088/1361-648X/ad8853","DOIUrl":"10.1088/1361-648X/ad8853","url":null,"abstract":"<p><p>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 3<i>e</i>and<i>N</i>metal 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.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142468309","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Strain induced phase transitions and hysteresis in aluminium nitride: a density functional theory study.","authors":"O Namir, J Chen, I Belabbas","doi":"10.1088/1361-648X/ad8852","DOIUrl":"10.1088/1361-648X/ad8852","url":null,"abstract":"<p><p>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.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142468307","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Evidence for nematic fluctuations in FeSe superconductor: a<sup>57</sup>Fe Mössbauer spectroscopy study.","authors":"Shixin Hu, Jijun Xue, Xiaoying Wang, Hua Pang","doi":"10.1088/1361-648X/ad88c6","DOIUrl":"10.1088/1361-648X/ad88c6","url":null,"abstract":"<p><p>There has been controversy about the driving force of the nematic order in the FeSe superconductor. Here, we present a detailed study of the<sup>57</sup>Fe Mössbauer spectra of FeSe single-crystal powders, focusing on the temperature dependences of the hyperfine parameters in the vicinity of the nematic transition temperature,<i>T</i><sub>s</sub>∼ 90 K. The nematicity-induced splitting of<i>d</i><sub>xz</sub>and<i>d</i><sub>yz</sub>bands, obtained from the anomalous increase in quadrupole splitting near<i>T</i><sub>s</sub>, 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 above<i>T</i><sub>s</sub>and the establishing way of the associated nematic correlations. Analysis of the linewidths shows that spin fluctuations occur not only below 70 K but also across<i>T</i><sub>s</sub>(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 of<i>T</i><sub>s</sub>and that the lattice degrees of freedom may play an essential role in driving the nematic order for FeSe.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142468303","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Topological signatures of triply degenerate fermions in Heusler alloys: an<i>ab initio</i>study.","authors":"Bhautik R Dhori, Aritri Mohanta, Prafulla K Jha","doi":"10.1088/1361-648X/ad8715","DOIUrl":"10.1088/1361-648X/ad8715","url":null,"abstract":"<p><p>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 on<i>first-principles</i>calculations 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 distinct<i>C</i><sub>3</sub>axes in the F-43m space group. We show that<i>α</i>-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-<i>L</i>high symmetric line by as much as 21.10%, which give rise to measurable Fermi arcs. Furthermore, we investigate non-trivial topological insulator phase in<i>β</i>-LiCaPdSb, by changing the chemical environment through placing transition metal atoms at various Wyckoff positions. The<i>β</i>-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.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142468311","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}