Journal of Physics: Condensed Matter最新文献

{"title":"Molecular dynamics simulation of salt diffusion in constituting phosphazene-based polymer electrolyte.","authors":"Sarabjeet Kaur, S Swayamjyoti, Vibhuti Taneja, Srikant S Padhee, Vineeta Nigam, Kailash C Jena","doi":"10.1088/1361-648X/ad6727","DOIUrl":"10.1088/1361-648X/ad6727","url":null,"abstract":"<p><p>A growing demand to visualize polymer models in liquid poses a computational challenge in molecular dynamics (MD) simulation, as this requires emerging models under suitable force fields (FFs) to capture the underlying molecular behaviour accurately. In our present study, we have employed TIP3P potential on water and all atomistic optimized potentials for liquid simulations FFs to study the liquid electrolyte behavior of phosphazene-based polymer by considering its potential use in lithium-ion polymer batteries. We have explored the polymer's local structure, chain packing, wettability, and hydrophobic tendencies against the silicon surface using a combination of a pseudocontinuum model in MD simulation, and surface-sensitive sum frequency generation (SFG) vibrational spectroscopy. The finding yields invaluable insights into the molecular architecture of phosphazene. This approach identifies the importance of hydrophobic interactions with air and hydrophilic units with water molecules in understanding the behavior and properties of phosphazene-based polymers at interfaces, contributing to its advancements in materials science. The MD study uniquely captures traces of the polymer-ion linkage, which is observed to become more pronounced with the increase in polymer weight fraction. The theoretical observation of this linkage's influence on lithium-ion diffusion motion offers valuable insights into the fundamental physics governing the behavior of atoms and molecules within phosphazene-based polymer electrolytes in aqueous environments. Further these predictions are corroborated in the molecular-level depiction at the air-aqueous interface, as evidenced from the OH-oscillator strength variation measured by the SFG spectroscopy.The fundamental findings from this study open new avenues for utilizing MD simulation as a versatile methodology to gain profound insights into intermolecular interactions of polymer. It could be useful in the application of biomedical and energy-related research, such as polymer lithium-ion batteries, fuel cells, and organic solar cells.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141759348","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":"Transport properties in non-Fermi liquid phases of nodal-point semimetals.","authors":"Ipsita Mandal, Hermann Freire","doi":"10.1088/1361-648X/ad665e","DOIUrl":"10.1088/1361-648X/ad665e","url":null,"abstract":"<p><p>In this review, we survey the current progress in computing transport properties in semimetals which harbour non-Fermi liquid (NFL) phases. We first discuss the widely-used Kubo formalism, which can be applied to the effective theory describing the stable NFL phase obtained via a renormalization group procedure and, hence, is applicable for temperatures close to zero (e.g. optical conductivity). For finite-temperature regimes, which apply to the computations of the generalized DC conductivity tensors, we elucidate the memory matrix approach. This approach is based on an effective hydrodynamic description of the system, and is especially suited for tackling transport calculations in strongly-interacting quantum field theories, because it does not rely on the existence of long-lived quasiparticles. As a concrete example, we apply these two approaches to find the response of the so-called<i>Luttinger-Abrikosov-Benelavskii phase</i>of isotropic three-dimensional Luttinger semimetals, which arises under the effects of long-ranged (unscreened) Coulomb interactions, with the chemical potential fine-tuned to cut exactly the nodal point. In particular, we focus on the electric conductivity tensors, thermal and thermoelectric response, Raman response, free energy, entropy density, and shear viscosity.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141748397","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":"The role of defect charge, crystal chemistry, and crystal structure on positron lifetimes of vacancies in oxides.","authors":"Alejandro Lopez-Bezanilla, Farida A Selim, Maciej Oskar Liedke, Blas P Uberuaga","doi":"10.1088/1361-648X/ad673b","DOIUrl":"10.1088/1361-648X/ad673b","url":null,"abstract":"<p><p>Density functional theory based positron lifetime (PL) calculations for cation and oxygen monovacancies in a range of oxides-hematite, magnetite, hercynite, and alumina-have been conducted to compare the impact of defect chemistry and crystal structure on the predicted lifetimes. The role of defect charge state has also been examined. A comparison across the same type of crystalline structure but different composition shows that oxygen vacancies only induce a slight increase in the positron-electron overlap and thus barely modify the PL as compared to the bulk. A much more substantial increase of PL is observed for cation monovacancies, regardless of crystal structure or the elemental nature of the vacancy, which we ascribe to an enhanced localization of charge density around the vacant site. The structural and compositional richness of the oxide leads to longer defect PLs, with defected hercynite exhibiting the longest PLs. The charge state of cation monovacancies modifies only by a small percentage the positron localization, relegating to secondary importance the metal defect's oxidation state in modifying the lifetime of positrons within vacancy traps.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141759350","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":"Field tuning Kitaev systems for spin fractionalization and topological order.","authors":"J Das, S Kundu, A Kumar, V Tripathi","doi":"10.1088/1361-648X/ad6827","DOIUrl":"10.1088/1361-648X/ad6827","url":null,"abstract":"<p><p>The honeycomb Kitaev model describes a<i>Z</i>₂spin liquid with topological order and fractionalized excitations consisting of gapped<i>π</i>-fluxes and free Majorana fermions. Competing interactions, even when not very strong, are known to destabilize the Kitaev spin liquid. Magnetic fields are a convenient parameter for tuning between different phases of the Kitaev systems, and have even been investigated for potentially counteracting the effects of other destabilizing interactions leading to a revival of the topological phase. Here we review the progress in understanding the effects of magnetic fields on some of the perturbed Kitaev systems, particularly on fractionalization and topological order.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141766364","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":"Nonlocality of mixtures of the ground and first excited states withinJ1-J2Heisenberg model.","authors":"Jia Bao, Longhui Shen, Hongying Liu, Bin Guo, Zhaoyu Sun","doi":"10.1088/1361-648X/ad682a","DOIUrl":"10.1088/1361-648X/ad682a","url":null,"abstract":"<p><p>We investigate both bipartite and multipartite nonlocality in theJ1-J2Heisenberg model. Bipartite nonlocality is measured by the Clauser-Horne-Shimony-Holt inequality, while multipartite nonlocality is explored through Bell-type inequalities. Our findings reveal that neither ground-state nor full thermal-state nonlocality reliably characterizes quantum phase transitions (QPTs). However, we uncover that the mixed-state nonlocality of the ground and first excited states exhibits distinctive characteristics applicable to both bipartite and multipartite scenarios. We also demonstrate how mixed-state quantum correlation behaviors depend on varying temperature regimes. In the bipartite case, we observe a phenomenon known as 'correlation reversal' with increasing temperature, a previously unreported occurrence in other models. For the multipartite case, the ability to signify phase transitions is significantly enhanced as the temperature rises. Furthermore, we discover a linear scaling effect that provides valuable insights for extrapolating QPTs in the thermodynamic limit asN→∞. Additionally, we identify the critical temperature at which mixed-state nonlocality becomes a reliable indicator of phase transitions.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141766365","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":"Endless Dirac nodal lines and high mobility in kagome semimetal Ni₃In₂Se₂: a theoretical and experimental study.","authors":"Sanand Kumar Pradhan, Sharadnarayan Pradhan, Priyanath Mal, P Rambabu, Archana Lakhani, Bipul Das, Bheema Lingam Chittari, G R Turpu, Pradip Das","doi":"10.1088/1361-648X/ad6829","DOIUrl":"10.1088/1361-648X/ad6829","url":null,"abstract":"<p><p>Kagome-lattice crystal is crucial in quantum materials research, exhibiting unique transport properties due to its rich band structure and the presence of nodal lines and rings. Here, we investigate the electronic transport properties and perform first-principles calculations for Ni₃In₂Se₂kagome topological semimetal. First-principles calculations of the band structure without the inclusion of spin-orbit coupling (SOC) shows that three bands are crossing the Fermi level (<i>E</i>_<i>F</i>), indicating the semi-metallic nature. With SOC, the band structure reveals a gap opening of the order of 10 meV.<i>Z</i>₂index calculations suggest the topologically nontrivial natures (<i>ν</i>₀;ν1ν2ν3) = (1;111) both without and with SOC. Our detailed calculations also indicate six endless Dirac nodal lines and two nodal rings with a<i>π</i>-Berry phase in the absence of SOC. The temperature-dependent resistivity is dominated by two scattering mechanisms:<i>s</i>-<i>d</i>interband scattering occurs below 50 K, while electron-phonon (<i>e</i>-<i>p</i>) scattering is observed above 50 K. The magnetoresistance (MR) curve aligns with the theory of extended Kohler's rule, suggesting multiple scattering origins and temperature-dependent carrier densities. A maximum MR of 120% at 2 K and 9 T, with a maximum estimated mobility of approximately 3000 cm²V^-1s^-1are observed. Ni₃In₂Se₂is an electron-hole compensated topological semimetal, as we have carrier density of electron (<i>n</i>_<i>e</i>) and hole (<i>n</i>_<i>h</i>) arene≈nh, estimated from Hall effect data fitted to a two-band model. Consequently, there is an increase in the mobility of electrons and holes, leading to a higher carrier mobility and a comparatively higher MR. The quantum interference effect leading to the two dimensional (2D) weak antilocalization effect (-σxx∝ln(B)) manifests as the diffusion of nodal line fermions in the 2D poloidal plane and the associated encircling Berry flux of nodal-line fermions.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141766363","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":"Vibronics of multi-material nanopillared membranes and impact on the thermal conductivity.","authors":"Lina Yang, Mahmoud I Hussein","doi":"10.1088/1361-648X/ad6b6c","DOIUrl":"https://doi.org/10.1088/1361-648X/ad6b6c","url":null,"abstract":"<p><p>Atomic motion in nanopillars standing on the surface of a silicon membrane generates vibrons, which are wavenumber-independent phonons that act as local resonances. These vibrons couple with the vast majority of the phonon population, including heat-carrying phonons, traveling along the base membrane causing a reduction in the in-plane lattice thermal conductivity. In this work, we examine isolated silicon and gallium nitride nanopillars and for each compare the vibrons density of states (DOS) to those of phonons in an isolated version of the silicon membrane. We show that while the conformity of the phonon-vibron DOS distribution between the two components across the full spectrum is a key factor in reducing the thermal conductivity of the assembled nanostructure, the presence of an intense vibron population at more dominant low frequencies plays a competing role. We report predictions from molecular dynamics simulations showing lower thermal conductivities for a silicon membrane with gallium-nitride nanopillars compared to a silicon membrane with silicon nanopillars.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141893636","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":"Development of novel superconductivity with higherTcvia the suppression of magnetism in quasi-two-dimensional electrideY2Cunder high pressures.","authors":"Zhiqiang Cui, Ying Luo, Lei Shi, Yue Chen, Yunwei Zhang","doi":"10.1088/1361-648X/ad21a6","DOIUrl":"10.1088/1361-648X/ad21a6","url":null,"abstract":"<p><p>Discovery of superconductivity in electride materials has been a topic of interest as their intrinsic electron-rich properties might suggest a considerable electron-phonon interaction. LayeredY2Cis a ferromagnetic quasi-two-dimensional electride with polarized anionic electrons confined in the interlayer space. In this theoretical study, we reportY2Cundergoes a series of structural phase transitions into two superconducting phases with estimatedTcof 9.2 and 21.0 K at 19 and 80 GPa, respectively, via the suppression of magnetism. Our extensive first-principles swarm structure searches identify that these two high-pressure superconducting phases possess an orthorhombic<i>Pnma</i>and a tetragonal<i>I</i>4<i>/m</i>structures, respectively, where the<i>Pnma</i>phase is found to be a one-dimensional electride characterized by electron confinements in channel spaces of the crystal lattice, while the electride property in<i>I</i>4<i>/m</i>phase has been completely destroyed. We attribute the development of an unprecedentedly highTcsuperconductivity in Y-C system to the destructions of magnetism and the delocalization of interlayered anionic electrons under pressures. This work provides a unique example of pressure-induced collapse of magnetism at the onset of superconductivity in electride materials, along with the dramatic changes of electron-confinement topology in crystal lattices.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139542516","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":"Hydrodynamics of a disk in a thin film of weakly nematic fluid subject to linear friction.","authors":"Abdallah Daddi-Moussa-Ider, Elsen Tjhung, Thomas Richter, Andreas M Menzel","doi":"10.1088/1361-648X/ad65ad","DOIUrl":"10.1088/1361-648X/ad65ad","url":null,"abstract":"<p><p>To make progress towards the development of a theory on the motion of inclusions in thin structured films and membranes, we here consider as an initial step a circular disk in a two-dimensional, uniaxially anisotropic fluid layer. We assume overdamped dynamics, incompressibility of the fluid, and global alignment of the axis of anisotropy. Motion within this layer is affected by additional linear friction with the environment, for instance, a supporting substrate. We investigate the induced flows in the fluid when the disk is translated parallel or perpendicular to the direction of anisotropy. Moreover, expressions for corresponding mobilities and resistance coefficients of the disk are derived. Our results are obtained within the framework of a perturbative expansion in the parameters that quantify the anisotropy of the fluid. Good agreement is found for moderate anisotropy when compared to associated results from finite-element simulations. At pronounced anisotropy, the induced flow fields are still predicted qualitatively correctly by the perturbative theory, although quantitative deviations arise. We hope to stimulate with our investigations corresponding experimental analyses, for example, concerning fluid flows in anisotropic thin films on uniaxially rubbed supporting substrates.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141727357","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":"Lattice dynamics and free energies of Fe-V alloys with thermal and chemical disorder.","authors":"Cesar Diaz-Caraveo, Bimal K C, Jorge A Muñoz San Martín","doi":"10.1088/1361-648X/ad66a5","DOIUrl":"10.1088/1361-648X/ad66a5","url":null,"abstract":"<p><p>Molecular dynamics simulations of Fe-V binary alloys with body-centered cubic as the underlying lattice were performed using a classical potential for chemically ordered and disordered states at finite temperatures for a common set of volumes. The equation of state was fitted to the computational data to obtain temperature- and chemical-order-dependent state functions via the Moruzzi-Janak-Schwarz approximation. Additionally, vibrational entropies that account for both thermal and chemical disorder were calculated for the equiatomic compositions from phonon density-of-states curves computed using effective force constants obtained from fits to the simulations. The latter predicts that the vibrational entropy at room temperature at equiatomicity is higher for the ordered phase than for the solid solution, a peculiar behavior previously observed experimentally. The internal energy of mixing favors ordering at all compositions, with a maximum at equiatomicity that decreases as the solute concentration decreases. The configurational entropy contribution to the free energy of mixing is almost entirely responsible for the stability of the high-temperature disordered phase.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141748380","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}