{"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}
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}
{"title":"Composite quadrupole order in ferroic and multiferroic materials.","authors":"R Matthias Geilhufe","doi":"10.1088/1361-648X/ad8ea3","DOIUrl":"10.1088/1361-648X/ad8ea3","url":null,"abstract":"<p><p>The formalism of composite and intertwined orders has been remarkably successful in discussing the complex phase diagrams of strongly correlated materials and high-<i>T<sub>c</sub></i>superconductors. Here, we propose that composite orders are also realized in ferroelectric and ferromagnetic materials when lattice anisotropy is taken into account. This composite order emerges above the ferroic phase transition, and its type is determined by the easy axis of magnetization or polarization, respectively. In multiferroic materials, where polarization and magnetization are coupled, composites of both orders are possible. This formalism of composite orders naturally accounts for magnetoelectric monopole, toroidal, and quadrupole orders. More broadly, composite orders may explain precursor phenomena in incipient ferroic materials, arising at temperatures above the ferroic phase transition and potentially contributing to the characterization of currently hidden orders.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142576302","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":"Charge transfer induced phase transition in Li<sub>2</sub>MnO<sub>3</sub>at high pressure.","authors":"Ajinkya P Khangal, Nishant N Patel, Ajay K Mishra","doi":"10.1088/1361-648X/ad8b8f","DOIUrl":"10.1088/1361-648X/ad8b8f","url":null,"abstract":"<p><p>Efficient and better energy storage materials are of utmost technological importance to reduce energy dependence on the fossil fuels. Li<sub>2</sub>MnO<sub>3</sub>is one such material having potential to meet most of the requirements for energy storage. This material has been synthesized using solid state synthesis route. High pressure structural and vibrational studies on this material have been carried out upto ∼22 and 26 GPa respectively. These investigations show occurrence of a hitherto unknown second order phase transition to a new low symmetry phase whose symmetry is constrained to be monoclinic with space group P2<sub>1</sub>/n at pressure of ∼2.3 GPa in Li<sub>2</sub>MnO<sub>3</sub>. The bulk modulus and its derivative determined by fitting the<i>P-V</i>data with third order Birch-Murnaghan equation of state are 113.3 ± 13.1 GPa and 4.1 ± 1.2 respectively. Mode Grüneisen parameter calculated for all the Raman modes show positive values which indicates the absence of any soft mode in this material. A microscopic mechanism based on bond-charge transfer is invoked and applied to understand the spectroscopic changes occurring in this material which also manifests second order structural phase transition. Enhancement in covalent character of Li-O bonds in the Li-O polyhedra is inferred based on the spectroscopic observation and above mechanism.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142502583","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}
Ruthi Zielinski, Nhat Nguyen, Bryce Herrington, Amir Tarkian, Omar Taha, Wai Kiat Chin, Ather Mahmood, Xiaoqian Chen, Christoph Klewe, Padraic Shafer, Jim Ciston, Paul Ashby, Claudio Mazzoli, Robert Streubel
{"title":"Magnetic order in nanogranular iron germanium (Fe<sub>0.53</sub>Ge<sub>0.47</sub>) films.","authors":"Ruthi Zielinski, Nhat Nguyen, Bryce Herrington, Amir Tarkian, Omar Taha, Wai Kiat Chin, Ather Mahmood, Xiaoqian Chen, Christoph Klewe, Padraic Shafer, Jim Ciston, Paul Ashby, Claudio Mazzoli, Robert Streubel","doi":"10.1088/1361-648X/ad8c0a","DOIUrl":"10.1088/1361-648X/ad8c0a","url":null,"abstract":"<p><p>We study the effect of strain on the magnetic properties and magnetization configurations in nanogranular Fe<sub><i>x</i></sub>Ge1-xfilms (x=0.53±0.05) with and without B20 FeGe nanocrystals surrounded by an amorphous structure. Relaxed films on amorphous silicon nitride membranes reveal a disordered skyrmion phase while films near and on top of a rigid substrate favor ferromagnetism and an anisotropic hybridization of Fe<i>d</i>levels and spin-polarized Ge<i>sp</i>band states. The weakly coupled topological states emerge at room temperature and become more abundant at cryogenic temperatures without showing indications of pinning at defects or confinement to individual grains. These results demonstrate the possibility to control magnetic exchange and topological magnetism by strain and inform magnetoelasticity-mediated voltage control of topological phases in amorphous quantum materials.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142522208","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}
Dorota I Walicka, Olivier Blacque, Tomasz Klimczuk, Fabian O von Rohr
{"title":"From weak- to strong-coupling superconductivity in the AlB<sub>2</sub>-type solid solution SrGa<sub>1-<i>x</i></sub>Al<sub><i>x</i></sub>Ge with honeycomb layers.","authors":"Dorota I Walicka, Olivier Blacque, Tomasz Klimczuk, Fabian O von Rohr","doi":"10.1088/1361-648X/ad8c0b","DOIUrl":"10.1088/1361-648X/ad8c0b","url":null,"abstract":"<p><p>We report on the structure and the superconducting properties of 9-electron 111 compounds with honeycomb layers, namely SrGaGe, SrAlGe, and the SrGa1-xAl<sub><i>x</i></sub>Ge solid solution. By means of single-crystal x-ray diffraction we show that, on one hand, SrGaGe crystallizes into the centrosymmetric<i>P</i>6/<i>mmm</i>space group (<i>a</i>= 4.2555(2) Å,<i>c</i>= 4.7288(2) Å) with statistical disorder in the [GaGe]62-honeycomb layers. On the other hand, we confirm that SrAlGe crystallizes in a non-centrosymmetric space group, namely<i>P</i>6¯<i>m2</i>(<i>a</i>= 4.2942(1) Å,<i>c</i>= 4.7200(2) Å) with fully ordered [AlGe]62-honeycomb layers. By using magnetization and specific heat measurements, we show that the superconducting properties of SrGaGe and SrAlGe differ significantly from each other. SrGaGe is a superconductor with a critical temperature ofTc= 2.6 K falling into the weak coupling limit, while SrAlGe has aTc= 6.7 K and can be classified in the strong coupling limit. By realizing the SrGa1-xAl<sub><i>x</i></sub>Ge solid solution, we were able to investigate the transition between the different crystal structures as well as the evolution of the electronic properties. We show that the transition from the weak-to strong-coupling superconductivity in this system is likely associated with the disorder-to-order transition of the honeycomb layer, along with the loss of the inversion center in the crystal structure.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142522207","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}
João V B Del Piero, Roberto H Miwa, Wanderlã L Scopel
{"title":"Vanadium incorporation in 2D-layered MoSe<sub>2</sub>.","authors":"João V B Del Piero, Roberto H Miwa, Wanderlã L Scopel","doi":"10.1088/1361-648X/ad8abb","DOIUrl":"10.1088/1361-648X/ad8abb","url":null,"abstract":"<p><p>Recent advances in experimental techniques have made it possible to manipulate the structural and electronic properties of two-dimensional layered materials (2DM) through interaction with foreign atoms. Using quantum mechanics calculations based on the density functional theory, we explored the dependency of the structural, energetic, electronic, and magnetic properties of the interaction between Vanadium (V) atoms and monolayer and bilayer MoSe<sub>2</sub>. Spin-polarized metallic behavior was observed for high V concentration, and a semiconductor/metal interface emerged due to V adsorption on top of BL MoSe<sub>2</sub>. Our research demonstrated that the functionalization of 2D materials makes an important contribution to the design of spintronic devices based on a 2D-layered materials platform.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142502599","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":"Geometry, anomaly, topology, and transport in Weyl fermions.","authors":"Azaz Ahmad, Gautham Varma K, Gargee Sharma","doi":"10.1088/1361-648X/ad8ab9","DOIUrl":"10.1088/1361-648X/ad8ab9","url":null,"abstract":"<p><p>Weyl fermions are one of the simplest objects that link ideas in geometry and topology to high-energy physics and condensed matter physics. Although the existence of Weyl fermions as elementary particles remains dubious, there is mounting evidence of their existence as quasiparticles in certain condensed matter systems. Such systems are termed Weyl semimetals (WSMs). Needless to say, WSMs have emerged as a fascinating class of materials with unique electronic properties, offering a rich playground for both fundamental research and potential technological applications. This review examines recent advancements in understanding electron transport in WSMs. We begin with a pedagogical introduction to the geometric and topological concepts critical to understanding quantum transport in Weyl fermions. We then explore chiral anomaly, a defining feature of WSMs, and its impact on transport phenomena such as longitudinal magnetoconductance and planar Hall effect. The Maxwell-Boltzmann transport theory extended beyond the standard relaxation-time approximation is then discussed in the context of Weyl fermions, which is used to evaluate various transport properties. Attention is also given to the effects of strain-induced gauge fields and external magnetic fields in both time-reversal broken and inversion asymmetric inhomogeneous WSMs. The review synthesizes theoretical insights, experimental observations, and numerical simulations to provide a comprehensive understanding of the complex transport behaviors in WSMs, aiming to bridge the gap between theoretical predictions and experimental verification.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142502594","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}