Journal of Physics: Condensed Matter最新文献_第3页

Progress of Anion Redox in Na-rich Layered Transition Metal Oxides (Na₂MO₃) as Cathode Materials for Sodium-ion Batteries.

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-12-13 DOI: 10.1088/1361-648X/ad9f06

Junjun Yin, Shuping Huang

{"title":"Progress of Anion Redox in Na-rich Layered Transition Metal Oxides (Na2MO3) as Cathode Materials for Sodium-ion Batteries.","authors":"Junjun Yin, Shuping Huang","doi":"10.1088/1361-648X/ad9f06","DOIUrl":"https://doi.org/10.1088/1361-648X/ad9f06","url":null,"abstract":"Under the background of surging global demand for batteries and scarcity of Li resources, sodium-ion batteries (SIBs) are attracting attention as a potential alternative with their unique advantages, and the layered transition metal oxides therein are considered to be one of the most promising cathode materials. In this paper, firstly, the diversity of cathode materials for sodium-ion batteries is systematically introduced, as well as the layered oxide structures among them are categorized, and then it focuses on the O3-type sodium-rich Na2MO3, which is promising for large-scale commercial applications, illustrating the development and mechanism of anion redox. Excess Na transforms the transition metal layer into the mixed Na1/3M2/3O2layer, leading to the formation of localized configuration Na-O-Na. Thereby, isolated nonhybridized O 2p states are introduced, which participate in the charge compensation process (O2-/On-) under high-voltage conditions and provide the battery with additional capacity beyond the cation redox reaction. Therefore, the Na2MO3 formed by its transition metal element located in different periods are classified, discussed and summarized in terms of structural change characteristics, electrochemical properties and anion-redox mechanism. However, this particular redox mechanism is also accompanied by the challenges such as voltage hysteresis, irreversible oxygen loss, TM migration, capacity decay and poor air stability. Therefore, to address these challenges, various improvement strategies have been proposed, including doping of large radius metal ions, light metal ions, transition metal ions with high covalency with O, nonmetal ions, formation of mixed phases, and surface modification. This work is expected to provide new ways to find and design novel high-capacity Na-rich layered oxide cathode materials.&#xD.","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142822084","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}

引用次数: 0

Topological states in finite graphene nanoribbons tuned by electric fields.

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-12-13 DOI: 10.1088/1361-648X/ad9b62

David M T Kuo

{"title":"Topological states in finite graphene nanoribbons tuned by electric fields.","authors":"David M T Kuo","doi":"10.1088/1361-648X/ad9b62","DOIUrl":"10.1088/1361-648X/ad9b62","url":null,"abstract":"In this comprehensive study, we conduct a theoretical investigation into the Stark shift of topological states (TSs) in finite armchair graphene nanoribbons (AGNRs) and heterostructures under transverse electric fields. Our focus centers on the multiple end zigzag edge states of AGNRs and the interface states of9--7--9AGNR heterostructures. For the formal TSs, we observe a distinctive blue Stark shift in energy levels relative to the electric field within a range where the energy levels of TSs do not merge into the energy levels of bulk states. Conversely, for the latter TSs, we identify an oscillatory Stark shift in energy levels around the Fermi level. Simultaneously, we reveal the impact of the Stark effect on the transmission coefficients for both types of TSs. Notably, we uncover intriguing spectra in the multiple end zigzag edge states. In the case of finite9--7--9AGNR heterostructures, the spectra of transmission coefficient reveal that the coupling strength between the topological interface states can be well controlled by the transverse electric fields. The outcomes of this research not only contribute to a deeper understanding of the electronic property in graphene-based materials but also pave the way for innovations in next-generation electronic devices and quantum technologies.","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142791875","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}

引用次数: 0

Many-body physics of ultracold alkaline-earth atoms with SU(N)-symmetric interactions. 具有 SU(N)-symmetric 相互作用的超冷碱土原子的多体物理学。

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-12-13 DOI: 10.1088/1361-648X/ad9658

Eduardo Ibarra-García-Padilla, Sayan Choudhury

{"title":"Many-body physics of ultracold alkaline-earth atoms with SU(N)-symmetric interactions.","authors":"Eduardo Ibarra-García-Padilla, Sayan Choudhury","doi":"10.1088/1361-648X/ad9658","DOIUrl":"10.1088/1361-648X/ad9658","url":null,"abstract":"Symmetries play a crucial role in understanding phases of matter and the transitions between them. Theoretical investigations of quantum models with SU(N) symmetry have provided important insights into many-body phenomena. However, these models have generally remained a theoretical idealization, since it is very difficult to exactly realize the SU(N) symmetry in conventional quantum materials for largeN. Intriguingly however, in recent years, ultracold alkaline-earth-atom (AEA) quantum simulators have paved the path to realize SU(N)-symmetric many-body models, whereNis tunable and can be as large as 10. This symmetry emerges due to the closed shell structure of AEAs, thereby leading to a perfect decoupling of the electronic degrees of freedom from the nuclear spin. In this work, we provide a systematic review of recent theoretical and experimental work on the many-body physics of these systems. We first discuss the thermodynamic properties and collective modes of trapped Fermi gases, highlighting the enhanced interaction effects that appear asNincreases. We then discuss the properties of the SU(N) Fermi-Hubbard model, focusing on some of the major experimental achievements in this area. We conclude with a compendium highlighting some of the significant theoretical progress on SU(N) lattice models and a discussion of some exciting directions for future research.","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142693209","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}

引用次数: 0

Coverage- and temperature-induced self-metalation of tetraphenyltransdibenzoporphyrin on Cu(111). 铜（111）上四苯基反式二苯并卟啉的覆盖和温度诱导的自金属化。

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-12-12 DOI: 10.1088/1361-648X/ad92d2

Majid Shaker, Maximilian Muth, Julien Steffen, Alisson Ceccatto Dos Santos, Simon Jaekel, Rajan Adhikari, Pascal Gazetas, Christoph Oleszak, Abner de Siervo, Norbert Jux, Andreas Görling, Ole Lytken, Hans-Peter Steinrück

{"title":"Coverage- and temperature-induced self-metalation of tetraphenyltransdibenzoporphyrin on Cu(111).","authors":"Majid Shaker, Maximilian Muth, Julien Steffen, Alisson Ceccatto Dos Santos, Simon Jaekel, Rajan Adhikari, Pascal Gazetas, Christoph Oleszak, Abner de Siervo, Norbert Jux, Andreas Görling, Ole Lytken, Hans-Peter Steinrück","doi":"10.1088/1361-648X/ad92d2","DOIUrl":"10.1088/1361-648X/ad92d2","url":null,"abstract":"We have investigated the adsorption and self-metalation of free-base tetraphenyltransdibenzoporphyrin (2H-TPtdBP) on Cu(111) as a function of coverage and temperature using scanning tunneling microscopy, x-ray photoelectron spectroscopy, temperature programmed desorption, and density-functional theory calculations. At low coverages (<0.16 molecules nm-2), we observe isolated individual molecules with an inverted conformation and no self-metalation up to 363 K. At higher coverages, both the formation of ordered islands and self-metalation are observed over time already at room temperature, and accelerate upon heating to 363 K. At 423 K, complete self-metalation occurs for all coverages up to the completed first layer. By comparing our results for 2H-TPtdBP to the existing literature on other tetraphenyl-based porphyrins, we demonstrate how adsorption and self-metalation can be tailored by the choice of substituents.","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142622286","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}

引用次数: 0

Quantum spin-liquid in Ba₃CuSb₂O₉epitaxial thin films. Ba3CuSb2O9 外延薄膜中的量子自旋液。

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-12-12 DOI: 10.1088/1361-648X/ad9807

Aswathi Kaipamangalath, Riya Pathak, Wasim Akram, Ramesh Nath, Tuhin Maity

{"title":"Quantum spin-liquid in Ba3CuSb2O9epitaxial thin films.","authors":"Aswathi Kaipamangalath, Riya Pathak, Wasim Akram, Ramesh Nath, Tuhin Maity","doi":"10.1088/1361-648X/ad9807","DOIUrl":"10.1088/1361-648X/ad9807","url":null,"abstract":"Hexagonal perovskite materials are emerging quantum spin liquid (QSL) systems providing a fertile ground to realize novel quantum phenomena. The epitaxially grown thin films of such materials offer a compelling approach to utilize exotic quantum phases for device applications with better control over the structure. We fabricate the intriguing QSL triple perovskite Ba3CuSb2O9epitaxially onto a MgO (100) substrate by pulsed laser deposition technique as well as in bulk form for comparison. The presence of only (00l) parallel planes of Ba3CuSb2O9in x-ray diffraction validates the epitaxial growth of the thin film. Temperature-dependent magnetization of thin film reveals no magnetic ordering down to 400 mK, with a large antiferromagnetic Curie-Weiss temperature (θCW≈-11.68 K). This indicates strong magnetic frustration and QSL behaviour, similar to bulk Ba3CuSb2O9. The presence of magnetic correlations at low temperature (in the quantum spin liquid state) is further confirmed by analysing the low temperature magnetic isotherms. These experimental findings underscore the potential of this quantum material for its use in quantum technologies.","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142739799","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}

引用次数: 0

Why hyperdensity functionals describe any equilibrium observable.

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-12-12 DOI: 10.1088/1361-648X/ad98da

Florian Sammüller, Matthias Schmidt

{"title":"Why hyperdensity functionals describe any equilibrium observable.","authors":"Florian Sammüller, Matthias Schmidt","doi":"10.1088/1361-648X/ad98da","DOIUrl":"10.1088/1361-648X/ad98da","url":null,"abstract":"We give an introductory account of the recent hyperdensity functional theory for the equilibrium statistical mechanics of soft matter systems (Sammülleret al2024Phys. Rev. Lett.133098201). Hyperdensity functionals give access to the behaviour of arbitrary thermal observables in spatially inhomogeneous equilibrium many-body systems. The approach is based on classical density functional theory applied to an extended ensemble using standard functional techniques. The associated formally exact generalized Mermin-Evans functional relationships can be represented accurately by neural functionals. These neural networks are trained via simulation-based supervised machine learning and they allow one to carry out efficient functional calculus using automatic differentiation and numerical functional line integration. Exact sum rules, including hard wall contact theorems and hyperfluctuation Ornstein-Zernike equations, interrelate the different correlation functions. We lay out close connections to hyperforce correlation sum rules (Robitschkoet al2024Commun. Phys.7103) that arise from statistical mechanical gauge invariance (Mülleret al2024Phys. Rev. Lett.133217101). Further quantitative measures of collective self-organization are provided by hyperdirect correlation functionals and spatially resolved hyperfluctuation profiles. The theory facilitates to gain deep insight into the inherent structuring mechanisms that govern the behaviour of both simple and complex order parameters in coupled many-body systems.","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142755255","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}

引用次数: 0

Reflecting on the LK-99 fervour: insights and future prospects. 反思 LK-99 热潮：见解与未来展望。

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-12-12 DOI: 10.1088/1361-648X/ad9804

I V Sukhenko, V L Karbivskyy

{"title":"Reflecting on the LK-99 fervour: insights and future prospects.","authors":"I V Sukhenko, V L Karbivskyy","doi":"10.1088/1361-648X/ad9804","DOIUrl":"10.1088/1361-648X/ad9804","url":null,"abstract":"A Copper-substituted lead apatite, named LK-99 by its authors, has recently emerged as a candidate for the world's first ambient-conditions superconductor, but has since not demonstrated the anticipated properties when subject to independent scrutiny. In this review we cover the experimental and theoretical studies that have been dedicated to this unusual material, while briefly discussing the original arXiv papers. So far, all the synthesis methods result in the formation of a multiphase material with unpredictable structure and unstable stoichiometry. This is a core reason why the studies discussed in the review yield different results when it comes to magnetic, electrophysical properties and even visual appearance of the material. DFT studies of the electronic structure of Pb9Cu(PO4)6O are reviewed and compared with our original calculations, and the limitations of the DFT approach are discussed. While reviewing theoretical publications on the matter, we bring forward the flat-band superconductivity model and discuss the nature of flat bands and their ability to sustain superconducting transport in the model material. The possibility of the compound being a Mott insulator, given the specifics of its electronic structure, as well as the role of doping, is highlighted. Finally, we raise the question of viability of achieving superconductivity in doped apatites beyond the LK-99 formula.","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142739801","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}

引用次数: 0

Studying magnon band topology through low-energy magnon excitations: role of anisotropic Dzyaloshinskii-Moriya interaction.

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-12-12 DOI: 10.1088/1361-648X/ad9979

Shreya Debnath, Saurabh Basu

{"title":"Studying magnon band topology through low-energy magnon excitations: role of anisotropic Dzyaloshinskii-Moriya interaction.","authors":"Shreya Debnath, Saurabh Basu","doi":"10.1088/1361-648X/ad9979","DOIUrl":"10.1088/1361-648X/ad9979","url":null,"abstract":"In this work, we study topological properties of magnons via creating spin excitations in both ferromagnets (FMs) and antiferromagnets (AFMs) in presence of an external magnetic field on a two-dimensional square lattice. It is known that Dzyaloshinskii-Moriya interaction (DMI) plays an important role in coupling between different particle (spin excitation) sectors, here we consider an anisotropic DMI and ascertain the role of the anisotropy parameter in inducing topological phase transitions. While the scenario, for dealing with FMs, albeit with isotropic DMI is established in literature, we have developed the formalism for studying magnon band topology for the AFM case. The calculations for the FM case are included to facilitate a comparison between the two magnetically ordered systems. Owing to the presence of a two-sublattice structure of an AFM, a larger number of magnon bands participate in deciding upon the topological properties. However, in both the cases, an extended trivial region is observed even with the DMI to be non-zero, which is surprising since the DMI is the origin of the finite Berry curvature in presence of external magnetic field. The nature of the phases in both the cases and the phase transitions therein are characterized via computing the band structure, ascertaining the presence (or absence) of the chiral edge modes observed in a semi-infinite nano-ribbon geometry, and investigation of the thermal Hall effect. Moreover, the strength of the magnetic field is found to play a decisive role in controlling the critical point that demarcates various topological phases.","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142770051","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}

引用次数: 0

Effect of different crystallographic properties on the electrical conductivity of two polymorphs of a spin crossover complex.

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-12-12 DOI: 10.1088/1361-648X/ad9a81

Rifat Mahbub, Kayleigh A McElveen, M Zaid Zaz, Thilini K Ekanayaka, Esha Mishra, Eric Bissell, Parag Banerjee, David Shapiro, Rebecca Y Lai, Peter A Dowben, Jeffrey E Shield

引用次数: 0

Bandlike charge transport and electron-phonon coupling in organic molecular crystals.

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-12-11 DOI: 10.1088/1361-648X/ad9da6

Benjamin K Chang, Marco Bernardi

{"title":"Bandlike charge transport and electron-phonon coupling in organic molecular crystals.","authors":"Benjamin K Chang, Marco Bernardi","doi":"10.1088/1361-648X/ad9da6","DOIUrl":"https://doi.org/10.1088/1361-648X/ad9da6","url":null,"abstract":"Charge transport is important in organic molecular crystals (OMCs), where high carrier mobilities are desirable for a range of applications. However, modeling and predicting the mobility is chal- lenging in OMCs due to their complex crystal and electronic structures and electron-phonon (e-ph) interactions. Here we show accurate first-principles calculations of electron and hole carrier mobility in several OMCs: benzene, anthracene, tetracene, pentacene, and biphenyl. Our calculations use the Boltzmann transport equation (BTE) formalism with e-ph interactions computed from first principles. These calculations describe transport in the bandlike, weak e-ph coupling regime, and include all phonon modes and electronic bands on equal footing. In all systems studied, we predict the mobility and its temperature dependence in very good agreement with experiments between 100-400 K, where transport is phonon-limited. We show that e-ph scattering from low-frequency (LF) phonons with energy below 150 cm-1 primarily limits the mobility, even though these modes are not the ones with the strongest e-ph coupling. These LF modes are shown to consist mainly of intermolecular vibrations, with admixed long-range intramolecular character in OMCs with larger molecules. Furthermore, we find that the LF-mode scattering rates vary significantly with strain, suggesting that strain engineering can effectively modulate e-ph coupling and enhance the mobility. This work sheds light on bandlike transport mechanisms in OMCs and advances the rational design of high-mobility organic semiconductors.","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142813396","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}

引用次数: 0