Advanced Theory and Simulations最新文献

{"title":"Investigating the High Electron Mobilities and Transport Scattering Processes in 2D Non‐Van Der Waals Bi2O2Te Nanosheet Films","authors":"Sasithorn Chomngam, Samuk Pimanpang, Chesta Ruttanapun, Nopporn Rujisamphan, Anusit Thongnum","doi":"10.1002/adts.202500297","DOIUrl":"https://doi.org/10.1002/adts.202500297","url":null,"abstract":"Bismuth oxytelluride (Bi<jats:sub>2</jats:sub>O<jats:sub>2</jats:sub>Te) nanosheets, a 2D non‐van der Waals (2D‐nvdW) semiconductor, has exceptionally high carrier mobilities, between 496 and 584 cm<jats:sup>2</jats:sup>V<jats:sup>−1</jats:sup>s<jats:sup>−1</jats:sup> at room temperature (RT). Its numerous potential applications in multifunctional electronic devices have sparked much research interest. However, comprehensive explanations of the high RT mobilities and transport scattering processes in the Bi<jats:sub>2</jats:sub>O<jats:sub>2</jats:sub>Te nanosheet films are still sought. Herein, measured mobility data, between 5000 and 54,074 cm<jats:sup>2</jats:sup>V<jats:sup>−1</jats:sup>s<jats:sup>−1</jats:sup> at 2 K and 125–584 cm<jats:sup>2</jats:sup>V<jats:sup>−1</jats:sup>s<jats:sup>−1</jats:sup> at 300 K, are examined and modeled considering several scattering sources, including ionized impurities, longitudinal optical (LO) phonon, and electron–electron interactions. The total mobility based on three scattering mechanisms provided good quantitative agreement with the experimental results from thicknesses ranging from 21.0 to 55.0 nm. Ionized impurity scattering limits mobility at temperatures lower than 50 K, but LO phonon and electron–electron scatterings dominate at temperatures between 50 and 300 K. When the thickness decreases to 21.0 nm, electron‐electron scattering strength becomes stronger and the RT mobility drops to 125 cm<jats:sup>2</jats:sup> V<jats:sup>−1 </jats:sup>s<jats:sup>−1</jats:sup>. These findings advance the knowledge of the charge transport mechanisms that underlie the Bi<jats:sub>2</jats:sub>O<jats:sub>2</jats:sub>Te nanosheet and provide more details for other 2D‐nvdW and 2D semiconductors.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"45 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144337517","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Numerical Analysis of Reiner‐Rivlin Nanofluid Flow with Mechanism of Entropy Optimization and Exothermic/Endothermic Catalytic Reaction on a Cylindrical Surface","authors":"Shafiq Ahmad, Muhammad Naveed Khan, Aamir Abbas Khan, Amal Abdulrahman, Haifaa F. Alrihieli, Taoufik Saidani","doi":"10.1002/adts.202500501","DOIUrl":"https://doi.org/10.1002/adts.202500501","url":null,"abstract":"Nanofluids are employed in various heat transfer and cooling applications due to their enhanced thermal conductivity, making them valuable in electronics cooling, solar collectors, and heat exchangers. Tri‐nanofluids, which are the combination of three different nanoparticles, offer further optimization in applications such as drug delivery, enhanced oil recovery, and refrigeration systems, owing to their multifunctional and tunable properties. Therefore, the present research focuses on the magnetized convective flow of a Reiner‐Rivlin tri‐nanofluid around an extended cylinder, considering the influences of homogeneous–heterogeneous reactions, variable thermal conductivity, and entropy generation. The active nanoparticles employed in this study are silicon carbide (), silver (), and aluminum oxide (), immersed in ethylene glycol (), which serves as the base fluid. The bvp4c approach on MATALB is used to solve the dimensionless ordinary differential equations (ODEs), which are obtained after the necessary transformations applied to the mathematical flow model. The effects of various parameters on fluid flow, temperature, and homogeneous and heterogeneous reactions are investigated. It is observed from the results that fluid velocity increases with higher values of the Reiner‐Rivlin fluid parameter and curvature parameter. Furthermore, as the thermal relaxation time parameter increases, the fluid temperature decreases, and also homogeneous reaction parameter leads to a notable reduction in the species concentration.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"25 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144337524","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dielectric Resonator Antenna-Based Sensing Technology for Enhanced Insulation Oil Diagnostics","authors":"Mehmet Duman, Yunus Biçen","doi":"10.1002/adts.202500114","DOIUrl":"https://doi.org/10.1002/adts.202500114","url":null,"abstract":"The insulating oil in transformers plays a critical role both as a coolant supporting the paper insulation and as an element protecting the dielectric properties of the system. Serious failures may result from changes in the oil's dielectric characteristics brought on by the presence of water and other contaminants. This study assesses the insulation condition of transformer oils by designing and simulating three different dielectric resonator antennas (DRA) in the CST Design Environment. An attempt is made to find the best design by analyzing the effect of variations in dielectric constant on various resonator antenna designs. The resonant frequency range of &lt;span data-altimg=\"/cms/asset/d853052e-4cb4-4a3d-8d27-da7798dce57c/adts70073-math-0001.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"7\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"&gt;&lt;mjx-math aria-hidden=\"true\" location=\"graphic/adts70073-math-0001.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-mrow data-semantic-children=\"0,10\" data-semantic-content=\"1\" data-semantic- data-semantic-role=\"subtraction\" data-semantic-speech=\"1.5 minus 3 upper G upper H z\" data-semantic-type=\"infixop\"&gt;&lt;mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"11\" data-semantic-role=\"float\" data-semantic-type=\"number\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mn&gt;&lt;mjx-mo data-semantic- data-semantic-operator=\"infixop,−\" data-semantic-parent=\"11\" data-semantic-role=\"subtraction\" data-semantic-type=\"operator\" rspace=\"4\" space=\"4\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mo&gt;&lt;mjx-mrow data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"2,4,5,6\" data-semantic-content=\"7,8,9\" data-semantic- data-semantic-parent=\"11\" data-semantic-role=\"implicit\" data-semantic-type=\"infixop\"&gt;&lt;mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"10\" data-semantic-role=\"integer\" data-semantic-type=\"number\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mn&gt;&lt;mjx-mspace data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"10\" data-semantic-role=\"space\" data-semantic-type=\"operator\" style=\"width: 0.28em;\"&gt;&lt;/mjx-mspace&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"10\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"10\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mo&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"10\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" da","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"25 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144329364","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design of Thermodynamically Stable Lead-Free Cs2InCuCl6 Double Perovskite Solar Cells","authors":"Luong Thien Bao Pham, Naveen Kumar Elumalai, Pranta Barua, Kiran Sreedhar Ram, Hooman Mehdizadeh-Rad, Kannoorpatti Krishnan","doi":"10.1002/adts.202500258","DOIUrl":"https://doi.org/10.1002/adts.202500258","url":null,"abstract":"In this work, the potential of lead-free double perovskite Cs₂InCuCl₆ (CICC) is investigated as a solar cell absorber. CICC exhibits a direct bandgap of 1.1 eV and exceptional thermodynamic stability with high decomposition enthalpies (0.4–67.4 meV atom⁻¹). Utilizing Solar Cell Capacitance Simulator software (SCAPS)-1D simulations, device architecture, including material selection, layer thicknesses, and doping concentrations, are systematically developed and optimized achieving a high open-circuit voltage (<i>V</i>_oc) of 0.8 V, approaching the Shockley–Queisser limit, an excellent short-circuit current density (<i>J</i>_sc) of 26.20 mA cm⁻², and a fill factor (FF) of 87.57%. This optimization leads to a record power conversion efficiency of 19.77% with grounds for further enhancement. The key highlight of this study is the incorporation of Mott–Schottky (MS) analysis within the simulation framework, providing unprecedented insights into interfacial charge transport and its impact on device performance. This work paves the way for advanced interface engineering in lead-free perovskite solar cells, offering a roadmap for realizing highly efficient and stable devices.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"16 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144329365","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Excitation Energy Transfer between Porphyrin Dyes on a Clay Surface: A Study Employing Multifidelity Machine Learning","authors":"Dongyu Lyu, Vivin Vinod, Matthias Holzenkamp, Yannick Marcel Holtkamp, Sayan Maity, Carlos R. Salazar, Ulrich Kleinekathöfer, Peter Zaspel","doi":"10.1002/adts.202500271","DOIUrl":"https://doi.org/10.1002/adts.202500271","url":null,"abstract":"Natural light-harvesting antenna complexes efficiently capture solar energy mostly using chlorophyll molecules, i.e., magnesium porphyrin pigments, embedded in a protein matrix. Inspired by this natural configuration, artificial clay-porphyrin antenna structures have experimentally been synthesized and demonstrated to exhibit remarkable excitation energy transfer properties. The current study presents a computational design and simulations of a synthetic light-harvesting system that emulates natural mechanisms by arranging cationic free-base porphyrin molecules on an anionic clay surface. The transfer of excitation energy among the porphyrin dyes is investigated using a multiscale quantum mechanics/molecular mechanics (QM/MM) approach based on the semi-empirical density functional-based tight-binding theory for the ground state dynamics. To improve the accuracy of the results, an innovative multifidelity machine learning approach is incorporated, which allows the prediction of excitation energies at the numerically demanding time-dependent density functional theory level together with the def2-SVP basis set. This approach is applied to an extensive dataset of 640 k geometries for the 90-atom porphyrin structures, facilitating a thorough analysis of the excitation energy diffusion among the porphyrin molecules adsorbed to the clay surface. The insights gained from this study, inspired by natural light-harvesting complexes, demonstrate the potential of porphyrin-clay systems as effective energy transfer systems.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"1 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144329366","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Coupled Electrochemical-Thermal-Mechanical Modeling and Simulation of Multi-Scale Heterogeneous Lithium-Ion Batteries","authors":"Haoran Wang, Peichao Li, Keyong Wang, Hengyun Zhang","doi":"10.1002/adts.202500250","DOIUrl":"https://doi.org/10.1002/adts.202500250","url":null,"abstract":"In this study, a multi-scale heterogeneous electrochemical-thermo-mechanical coupling model (MHETM) is proposed. A two-dimensional heterogeneous gradient porosity electrode model (U1, G2, and G3) and a 3D macroscopic cell model are combined to realize a multi-scale coupled multi-physics field simulation of lithium iron phosphate (LFP) battery from microscopic particles to macroscopic cells. The MHETM model has higher accuracy and can more accurately describe the lithium ion transport process inside the active particles. The results show that the gradient porosity design optimizes the lithium ion diffusion path and improves the diffusion rate and end-of-discharge concentration. Meanwhile, the maximum stress and displacement of the G3 model are significantly lower than those of the U1 model, respectively. In addition, the thermal-mechanical coupling analysis revealed the negative correlation between thermal stress and thermal expansion. The introduction of the macro-thermal model further facilitates the lithium ion transport, resulting in an increase in the concentration maxima of both the U1 and G3 models, with a more significant increase in the G3 model. The MHETM model provides an effective tool for an in-depth understanding of the complex multi-physical field coupling mechanism inside the lithium-ion batteries.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"5 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144320389","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermo-Mechanical Crack Growth Investigation in Foam Core Graphite Epoxy Laminated Sandwich Structure Using Phase Field Method","authors":"Manish Singh Rajput, Raj Kiran, Himanshu Pathak","doi":"10.1002/adts.202500679","DOIUrl":"https://doi.org/10.1002/adts.202500679","url":null,"abstract":"Foam core sandwich composite structures have wide structural applications in aerospace; they are subjected to thermo-mechanical loading environments during their service life. Therefore, it is necessary to predict the fracture behavior of these composite structures accurately. In this work, a computational framework based on the well-proven, computationally efficient hybrid PFM associated with an orthogonal decomposition scheme is presented and implemented to predict the thermo-mechanical crack growth phenomena in an orthotropic multi-material layered system (foam core graphite epoxy laminated composite sandwich structure) under the combined effect of mechanical loading and thermal environment (heating or cooling). The thermo-mechanical fracture response of the laminated composite sandwich structure (LCSS) is analyzed for crack initiation, crack growth, and load-bearing capacity. Both the crack intersection and crack merging phenomena are captured during the failure of LCSS under thermal cooling and thermal heating, accompanied by mechanical load. The performance of the LCSS is analyzed by comparing the structural load capacity, crack nucleation threshold, and fracture energy of the structure in multiple numerical cases. The presented methodology, based on a hybrid phase field method and orthogonal strain decomposition scheme, is validated for structural problems from existing literature under the thermo-mechanical loading and further extended to LCSS structure cases.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"16 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144320386","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimization of Fully Inorganic Pb‐Sn Gradient Perovskite Solar Cells Using Solar Cell Capacitance Simulator","authors":"Wei Luo, Xin Guo, Dawei Yun, Jian Han","doi":"10.1002/adts.202500068","DOIUrl":"https://doi.org/10.1002/adts.202500068","url":null,"abstract":"Fully inorganic Pb‐Sn perovskite solar cells exhibit excellent photovoltaic conversion efficiency and stability, positioning them as strong competitors to conventional organic–inorganic hybrid perovskite solar cells. By introducing a gradient distribution of Pb and Sn in the perovskite absorber layer, the energy band structure can be optimized and a built‐in electric field can be created within the absorber layer, affecting carrier transport and separation. In this paper, a new structural perovskite solar cell model of F‐doped Tin Oxide/hole transport layer/all inorganic Pb‐Sn gradient perovskite/electron transport layer/MoS<jats:sub>2</jats:sub>/Ag is proposed, and the structure is optimized and simulated by Solar Cell Capacitance Simulator. First the effects of gradient distribution, doping density, and defect density of the absorber layer are analyzed on the device, and then introduced the 2D material MoS<jats:sub>2</jats:sub> as the interface layer. The device performance can be improved by tuning the energy band structure when inserting a 10 nm MoS<jats:sub>2</jats:sub> layer, and an energy conversion efficiency of 21.06% is obtained. Finally, the effects of interface defects and different transmission layer materials on the device are considered, and the final optimized device performance parameters are <jats:italic>V</jats:italic><jats:sub>OC</jats:sub> = 0.75V, <jats:italic>J</jats:italic><jats:sub>SC</jats:sub> = 32.1 mA cm<jats:sup>−2</jats:sup>, FF = 75.05%, PCE = 17.94%.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"39 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144319493","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design and Optimization of Inverted Perovskite Solar Cells incorporating Metal Oxide‐based Transparent Conductor","authors":"Ashish Malik, Sonia Rani, Satyabrata Guruprasad, Pilik Basumatary, Dhriti Sundar Ghosh","doi":"10.1002/adts.202500179","DOIUrl":"https://doi.org/10.1002/adts.202500179","url":null,"abstract":"Inverted perovskite solar cells (I‐PvSCs) utilizing inexpensive and stable inorganic metal oxide‐based hole transporting layers can reach higher power conversion efficiencies with low hysteresis. In this study, an oxide‐metal‐oxide (OMO) stack is proposed as a transparent conductor (TC) for I‐PvSCs with the overcoat oxide material chosen in such a way that it also acts as a hole transport material (HTL) for the device. The proposed OMO acts as both TC and HTL for the I‐PvSCs device. Using optical simulations based on the transfer matrix method, the OMO stack for maximum average visible transmittance (<jats:italic>AVT</jats:italic>) and short‐circuit current density (<jats:italic>J<jats:sub>SC</jats:sub></jats:italic>) is optimized. Four different OMO combinations are investigated, with NiO as a fixed overcoat oxide layer due to its hole‐transporting properties. When simulated with a simultaneous variation of up to four different layers, the ZnO/Ag/NiO stack produces the highest <jats:italic>AVT</jats:italic> (90.24%), while TiO<jats:sub>2</jats:sub>/Ag/NiO incorporated device attained a best <jats:italic>J<jats:sub>SC</jats:sub></jats:italic> of 23 mAcm⁻<jats:sup>2</jats:sup>. A detailed optical study has been conducted to understand the results, including wavelength‐dependent field distribution within the stack. This study presents optimized OMO designs that can effectively substitute ITO in inverted perovskite solar cells.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"25 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144311567","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural Phase Transitions in Layered Perovskite CsFeF4${rm CsFeF}_{4}$ and Weak Polar Response in CsFeF4${rm CsFeF}_{4}$/RbFeF4${rm RbFeF}_{4}$ Superlattice","authors":"Subhajit Sau, Harold Paredes‐Gutierrez, Andrés Camilo Garcia‐Castro, Ganapathy Vaitheeswaran, Kanchana Venkatakrishnan","doi":"10.1002/adts.202500671","DOIUrl":"https://doi.org/10.1002/adts.202500671","url":null,"abstract":"In the search for novel magnetically and ferroelectrically active compounds, layered materials have served as an ideal playground for understanding and engineering such properties. Within this type of compounds, the fluoride‐based Dion‐Jacobson (DJ) family ( = 1) are poorly explored and several issues related to the group‐to‐subgroup phase transitions remain unclear. Here, the symmetry‐allowed structural instabilities of , as a prototype among this magnetically active family of compounds, are examined and highlighted. Based on soft modes present at the high‐symmetry ‐points of the Brillouin zone, the sequence of allowed structural phase transition is re‐examine using group theory analysis and first‐principles calculations within the density‐functional theory framework. The physical reasons behind the appearance of in‐phase octahedral rotations over the out‐of‐phase ones are also described. Although this member of the DJ family has not shown any polar structure in its subsequent transitions, which are generally present when 1, the [001] (/( superlattice as a potential route is investigated to engineer polarization. The results show that the competing low‐energy phases may disrupt the polarization; nevertheless, it is showed that the appearance of weak polar displacements is symmetry‐allowed.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"43 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144311565","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}