{"title":"Active learning-based automated construction of Hamiltonian for structural phase transitions: a case study on BaTiO<sub>3</sub>.","authors":"Mian Dai, Yixuan Zhang, Nuno Fortunato, Peng Chen, Hongbin Zhang","doi":"10.1088/1361-648X/ad882a","DOIUrl":"10.1088/1361-648X/ad882a","url":null,"abstract":"<p><p>The effective Hamiltonians have been widely applied to simulate the phase transitions in polarizable materials, with coefficients obtained by fitting to accurate first-principles calculations. However, it is tedious to generate distorted structures with symmetry constraints, in particular when high-ordered terms are considered. In this work, we implement and apply a Bayesian optimization-based approach to sample potential energy surfaces, automating the effective Hamiltonian construction by selecting distorted structures via active learning. Taking BaTiO<sub>3</sub>(BTO) as an example, we demonstrate that the effective Hamiltonian can be obtained using fewer than 30 distorted structures. Follow-up Monte Carlo simulations can reproduce the structural phase transition temperatures of BTO, comparable to experimental values with an error<10%. Our approach can be straightforwardly applied on other polarizable materials and paves the way for quantitative atomistic modelling of diffusionless phase transitions.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142468287","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":"Possible structures of skyrmion states in chiral ferromagnetic films with spatially modulated uniaxial anisotropy.","authors":"R M Vakhitov, A A Akhmetova, M A Filippov","doi":"10.1088/1361-648X/ad8ea1","DOIUrl":"10.1088/1361-648X/ad8ea1","url":null,"abstract":"<p><p>In this paper, the stabilization conditions, structure, and properties of possible vortex-like inhomogeneities, including k<i>π</i>-skyrmions<i>k</i>= 0, 1, 2, 3, 4, in a uniaxial multilayer disk with a columnar defect in the center are investigated based on micromagnetic modeling. Their stability diagrams depending on the Dzyaloshinskii-Moriya interaction, the magnitude of magnetic anisotropy and the defect parameters are determined. New types of vortex-like inhomogeneities that can arise in such samples are found. The obtained data can be used to create artificial regions of nucleation, capture and pinning of magnetic skyrmions, which can provide greater reliability of data storage in spintronic logical devices.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142576305","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}
Sarika Yadav, P Nagaraju, Sameena Begum, M Swathi, Kurugundla Gopi Krishna, J K Ojha, G R Turpu
{"title":"Synthesis and characterization of p-CuO/n-ZnO heterostructured composite thin films for the detection of formaldehyde gas.","authors":"Sarika Yadav, P Nagaraju, Sameena Begum, M Swathi, Kurugundla Gopi Krishna, J K Ojha, G R Turpu","doi":"10.1088/1361-648X/ad8f23","DOIUrl":"10.1088/1361-648X/ad8f23","url":null,"abstract":"<p><p>We report the synthesis and characterization of pure CuO and CuO-ZnO nanostructured composite thin films sprayed on particle-free glass substrates using chemical spray pyrolysis method. The films were systematically analyzed through microstructural, morphological, chemical, and gas-sensing studies. X-ray diffraction (XRD) studies confirmed the polycrystalline nature of the films, with a predominant monoclinic phase along the (002) direction. Key structural parameters, such as crystallite size, dislocation density, strain, and the number of crystallites per unit area, were reported from XRD analysis. Field emission scanning electron microscopy revealed a bundled-like morphology witha uniform particle distribution, enhancing the surface area for effective gas interaction. X-ray photoelectron spectroscopy results indicated that Cu and Zn ions existed predominantly in the 2+ oxidation state, contributing to the films' reactivity. Significantly, the gas sensing studies were investigated with static liquid distribution method, highlighting the remarkable performance of the 30 wt.% CuO-ZnO composite thin film. This composite exhibited a substantial response to 5 ppm formaldehyde at ambient conditions, showing a recovery time of 22 s and a response time of 15 s. These findings underscore the potential of CuO-ZnO composites for efficient formaldehyde gas sensing applications, marking a notable advancement in the field of environmental monitoring.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142581391","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}
Ikuo Yamazaki, Yukihiro Koinuma, Tatsuro Hanajiri, Pham Van Van Thach, Sina Ranjbar, Satoshi Sumi, Hiroyuki Awano, Osamu Nakamura, Shigehiko Hasegawa, Masamichi Sakai
{"title":"Spin injection from a magnetically near-compensated state in GdFeCo and inverse spin Hall effect in electron-hole compensated metal YH<sub>2</sub>.","authors":"Ikuo Yamazaki, Yukihiro Koinuma, Tatsuro Hanajiri, Pham Van Van Thach, Sina Ranjbar, Satoshi Sumi, Hiroyuki Awano, Osamu Nakamura, Shigehiko Hasegawa, Masamichi Sakai","doi":"10.1088/1361-648X/ad9371","DOIUrl":"https://doi.org/10.1088/1361-648X/ad9371","url":null,"abstract":"<p><p>Rare-earth-transition-metal (RE-TM) ferrimagnets are excellent materials for spin encode/decode operations via spin transport in nonmagnetic regions. This superior performance stems from two key factors. First, the antiferromagnetic coupling between RE4f and TM3d sublattices reduces both the spin-transfer-torque switching time and inter-device magnetic-coupling. Second, the RE-TM ferrimagnets function as spin injectors/ejectors, with the TM3d sublattice solely responsible for carrier spin polarization (p), similar to conventional ferromagnetic metals. We performed spin transport experiments using the sign change of p in RE-TM, which exhibits a positive value above the magnetization compensation temperature and a negative value below it. We measured temperature dependencies of the transverse resistances (RT) of electron-hole compensated metal YH<sub>2</sub>under out-of-plane spin-polarized current injection/ejection from GdFeCo (Gd:Fe:Co=25:66:9). The abrupt change in loop polarity of the out-of-plane field dependence of RT in YH<sub>2</sub>between 290 and 300 K, which aligns with the out-of-field curve of the polar Kerr rotation in GdFeCo electrodes, strongly suggests that the observed RT results from the inverse spin Hall effect (ISHE) in YH<sub>2</sub>. We analytically formulated ISHE in terms of the electron and hole spin currents injected from the spin sources, enabling regression analysis to assess the spin transport characteristics of a GdFeCo/YH2/GdFeCo magnetic double heterostructure. To explain the observed Hall voltages, enhancements in both the spin diffusion length of YH<sub>2</sub>and the spin injection efficiency are necessary.
.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142639263","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}
Junik Hwang, Seonghoon Park, Beom Hyun Kim, Junghyun Kim, Je-Geun Park, Seung-Ho Baek
{"title":"Charge-driven first-order magnetic transition in NiPS<sub>3</sub>.","authors":"Junik Hwang, Seonghoon Park, Beom Hyun Kim, Junghyun Kim, Je-Geun Park, Seung-Ho Baek","doi":"10.1088/1361-648X/ad8ea0","DOIUrl":"10.1088/1361-648X/ad8ea0","url":null,"abstract":"<p><p>Cross-coupling among the fundamental degrees of freedom in solids has been a long-standing problem in condensed matter physics. Despite its progress using predominantly three-dimensional materials, how the same physics plays out for two-dimensional materials is unknown. Here, we show that using<sup>31</sup>P nuclear magnetic resonance (NMR), the van der Waals antiferromagnet NiPS<sub>3</sub>undergoes a first-order magnetic phase transition due to the strong charge-spin coupling in a honeycomb lattice. Our<sup>31</sup>P NMR spectrum near the Néel ordering temperatureTN=155 K exhibits the coexistence of paramagnetic and antiferromagnetic phases within a finite temperature range. Furthermore, we observed a discontinuity in the order parameter atTNand the complete absence of critical behavior of spin fluctuations aboveTN, decisively establishing the first-order nature of the magnetic transition. We propose that a charge stripe instability arising from a Zhang-Rice triplet ground state triggers the first-order magnetic transition.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142576301","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}
Majid Shaker, Maximilian Muth, Julien Steffen, Alisson Ceccatto Dos Santos, Simon Jaekel, Rajan Adhikari, Lampros-Pascal Gazetas, Christoph Oleszak, A de Siervo, Norbert Jux, Andreas Gorling, 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, Lampros-Pascal Gazetas, Christoph Oleszak, A de Siervo, Norbert Jux, Andreas Gorling, Ole Lytken, Hans-Peter Steinrück","doi":"10.1088/1361-648X/ad92d2","DOIUrl":"https://doi.org/10.1088/1361-648X/ad92d2","url":null,"abstract":"<p><p>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/nm2), 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.
.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-14","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}
{"title":"Finite-frequency noise, Fano factor, ΔT-noise and cross-correlations in double quantum dots.","authors":"Crépieux Adeline, Quynh Duong, Mireille Lavagna","doi":"10.1088/1361-648X/ad92d4","DOIUrl":"https://doi.org/10.1088/1361-648X/ad92d4","url":null,"abstract":"<p><p>A theoretical study on electrical current fluctuations in a double quantum dot connected to electronic reservoirs is presented, with the aim of deriving the finite-frequency noise, the Fano factor and the ΔT-noise. We establish a general expression for the noise in terms of Green functions in the double quantum dot and self-energies in the reservoirs. This result is then applied to model double quantum dots in various situations. For a non-interacting double quantum dot, we have highlighted several interesting features in the physical properties of this system. In particular, we have demonstrated the possibility of obtaining a significant reduction in zero-frequency noise and Fano factor either when the system is placed in a given operating regime, or when a temperature gradient is applied between the two reservoirs, resulting in a negative ΔT-noise being generated. In addition, in the vicinity of honeycomb vertices, a sign change is observed in the finite-frequency cross-correlator between the two reservoirs, in contrast to what is obtained for the zero-frequency cross-correlator, which remains negative throughout the (ε1,ε2)-plane, ε1, ε2 being the level energies in each of the two dots. By using an approximate first-level numerical approach, we finally study how the finite-frequency noise in a double quantum dot evolves under the influence of Coulomb interactions.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142622370","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}
Jeremy Sourd, Baptiste Vignolle, Etienne Gaudin, Sebastien Burdin, Sophie Tencé
{"title":"Drastic enhancement of electronic correlations induced by hydrogen insertion in the cerium intermetallic compound CeFeSi.","authors":"Jeremy Sourd, Baptiste Vignolle, Etienne Gaudin, Sebastien Burdin, Sophie Tencé","doi":"10.1088/1361-648X/ad92d3","DOIUrl":"https://doi.org/10.1088/1361-648X/ad92d3","url":null,"abstract":"<p><p>We report a comparative study of two cerium-based intermetallic compounds: CeFeSi with an anti-PbFCl type structure, and CeFeSiH with a ZrCuSiAs type structure. The latter is obtained from CeFeSi through hydrogen insertion. Our results are based on X-rays, transport, thermodynamic and magnetic measurements. While the tetragonal structure with P4/nmm symmetry remains unchanged after hydrogen insertion, the thermodynamic, magnetic, and transport properties change drastically. On the one hand, CeFeSi behaves as a Pauli paramagnet with a small Sommerfeld coefficient, indicating the absence of 4f electron physics. On the other hand, our study shows that CeFeSiH exhibits strong magnetic fluctuations with a magnetic transition at 3.5 K, and coherent Kondo-lattice heavy-fermion features.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142622393","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":"Thickness-dependent structural and growth evolution in relation to dielectric relaxation behavior and correlated barrier hopping conduction mechanism in Ni0.5Co0.5Fe2O4 ferrite thin films.","authors":"Somnath Sahu, Shashi Priya Balmuchu, Pamu Dobbidi","doi":"10.1088/1361-648X/ad92d5","DOIUrl":"https://doi.org/10.1088/1361-648X/ad92d5","url":null,"abstract":"<p><p>Ferrite thin films are explored due to their promising properties, which are essential in various advanced electronic devices. However, depositing a film with pure phase and uniform microstructure is challenging. The Ni0.5Co0.5Fe2O4 ferrite thin films are deposited using pulsed laser deposition (PLD) technique to explore the effect of thickness on structural properties, growth evolution, temperature-dependent dielectric behavior, and conduction mechanisms. Microstructural analysis revealed that the films are uniformly grown, exhibiting surface roughness ranging from 2 to 4 nm. The dielectric response, adhering to a modified Debye model, exhibited multiple relaxation processes, with notable changes in the dielectric constant and loss as film thickness increased. Impedance spectra exhibited both space charge and dipolar relaxation phenomena, corroborated by Cole-Cole and electrical modulus plots. The analysis of the imaginary electric modulus using the Kohlrausch-Williams-Watts (KWW) function revealed non-Debye-type relaxation in all deposited films, characterized by thermally activated broad peaks. Conductivity decreased up to a certain film thickness, and the frequency exponent derived from Jonscher's power law suggested a correlated barrier hopping model for AC conduction. Activation energies improved with film thickness up to 125 nm, consistent with a constant energy barrier for polarons during relaxation and conduction phases. The film with 125 nm thickness exhibited the optimal dielectric properties, with the maximum dielectric constant, minimum dielectric loss, and highest activation energy. These findings highlight the potential of dense, uniformly grown films with high dielectric constants and low dielectric losses for advanced electronic device applications.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142622576","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":"Electronic Properties of Polyaniline-Graphene Nanocomposites Synthesized via Solution Mixing Method.","authors":"Soumyasuravi Thakur, Neeraj Rathee, Nirat Ray","doi":"10.1088/1361-648X/ad92ec","DOIUrl":"https://doi.org/10.1088/1361-648X/ad92ec","url":null,"abstract":"<p><p>A key advantage of combining the exceptional properties of graphene with conducting polymers, lies in their remarkable property tunability through filler additions into polymer matrices, with synthesis routes playing a crucial role in shaping their characteristics. In this work, we examine the electronic properties of polyaniline(PANI) and graphene nanocomposites synthesized via a simple solution mixing method, which offers advantages such as ease of use and efficiency. Increasing graphene content enhances nanocomposite conductivity, and a percolation effect is observed. The percolation threshold is high and is consistent with a strong role played by voids in the structure. Temperature-dependent conductivity measurements highlight three distinct conduction regimes: insulating, critical, and metallic. These findings underscore the significant influence of synthesis method and structural disorder on shaping electronic properties, paving the way for engineering multifunctional nanocomposites with exceptional versatility and performance.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142622403","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}