Advanced Theory and Simulations最新文献_第6页

Issue Information (Adv. Theory Simul. 9/2026) 发布信息（Adv. Theory Simul. 9/2026）

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-27 DOI: 10.1002/adts.70546

引用次数: 0

Superatomic Hydrogen: Electron Delocalization at Reduced Pressures Compared to Metallic Hydrogen 超原子氢：与金属氢相比，在减压下的电子离域

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-27 DOI: 10.1002/adts.70539

Jia Fan, Chenxi Wan, Rui Liu, Baiqiang Liu, Zhen Gong, Hongbo Jing, Siyang Liu, Zhigang Wang

{"title":"Superatomic Hydrogen: Electron Delocalization at Reduced Pressures Compared to Metallic Hydrogen","authors":"Jia Fan, Chenxi Wan, Rui Liu, Baiqiang Liu, Zhen Gong, Hongbo Jing, Siyang Liu, Zhigang Wang","doi":"10.1002/adts.70539","DOIUrl":"https://doi.org/10.1002/adts.70539","url":null,"abstract":"<div>\u0000 \u0000 <p>Realizing metallic hydrogen, a crystal state in which hydrogen atoms exhibit electron delocalization due to high-density aggregation, has long been a central goal in high-pressure condensed matter physics. However, the extreme pressures required—exceeding hundreds of gigapascals—remain a formidable challenge. Here, we report a discovery that a finite number of hydrogen atoms can exhibit electron delocalization similar to that in metallic hydrogen crystals when compressed under non-periodic symmetry. Of particular importance, high-precision ab initio calculations indicate that hydrogen atoms in this state not only correspond to high density, but also requires pressures approximately two orders of magnitude lower than those for metallic hydrogen. We refer to these high-density hydrogen atom aggregates that differ from metallic hydrogen but also exhibit electron delocalization as superatomic hydrogen. Atomic-level analyses reveal that, in superatomic hydrogen, the electron density associated with the central hydrogen atom is redistributed and all electrons are delocalized over superatomic molecular orbitals, effectively matching the recognized properties of metallic hydrogen. Thus, our discovery establishes a superatomic framework for understanding high-density hydrogen aggregation, opening different avenues for fundamental research on elemental hydrogen under confinement.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148823277","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}

引用次数: 0

Comparative Theoretical Investigation of Electron‐Rich and Electron‐Deficient Core Non‐Fullerene Acceptors: Implications for Organic Photovoltaics 富电子和缺电子核心非富勒烯受体的比较理论研究：对有机光伏的影响

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-25 DOI: 10.1002/adts.70532

Halah T. Mohammed, Sreekala M S, Sabu Thomas, Saju Joseph

{"title":"Comparative Theoretical Investigation of Electron‐Rich and Electron‐Deficient Core Non‐Fullerene Acceptors: Implications for Organic Photovoltaics","authors":"Halah T. Mohammed, Sreekala M S, Sabu Thomas, Saju Joseph","doi":"10.1002/adts.70532","DOIUrl":"https://doi.org/10.1002/adts.70532","url":null,"abstract":"With the fast development of non‐fullerene acceptors (NFAs), organic photovoltaics (OPVs) have been given increasing attention as next‐generation solar energy technologies. Although electron‐deficient core acceptors are prevalent for high‐efficiency systems, evidence for a systematic theoretical comparison with electron‐rich varieties is still scarce. Here, we report a comparative DFT/TD‐DFT work to investigate the effect of core electronic nature in determining the optoelectronic properties of PM6‐based systems involving both electron‐rich and electron‐deficient NFAs. Initially, several exchange–correlation functionals were tested, and B3LYP was chosen due to the higher agreement with experimental data. The results show similar exciton binding energies and charge‐transport properties in both acceptor classes. But electron‐rich core acceptors are more widely red‐shifted, having their maximum absorption wavelengths in the region of ∼815 nm and much smaller E g of ∼1.90 eV, that favor better light harvesting. On the contrary, acceptors suffering electron deficiencies show deeper, more evenly distributed energy levels, which makes charge‐transfer more stable. These results contribute to a unified theory to study how slight changes in core electronic structure are related to important photovoltaic parameters and contribute to the rational design of high‐performance organic solar cells.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"1 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148809875","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}

引用次数: 0

Fe and B Doping Effects on Electronic Structure and Magnetocaloric Characteristics in MnCo 3 : An Ab Initio Calculations and Monte Carlo Simulations Fe和B掺杂对MnCo 3电子结构和磁热特性的影响：从头算和蒙特卡罗模拟

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-24 DOI: 10.1002/adts.70526

G. Kadim, R. Masrour

{"title":"Fe and B Doping Effects on Electronic Structure and Magnetocaloric Characteristics in MnCo 3 : An Ab Initio Calculations and Monte Carlo Simulations","authors":"G. Kadim, R. Masrour","doi":"10.1002/adts.70526","DOIUrl":"https://doi.org/10.1002/adts.70526","url":null,"abstract":"The electronic structure and magnetic properties of Fe‐ and B‐doped Mn 1‐x Fe x Co 3‐y B y compounds were systematically investigated using first‐principles density functional theory within the generalized gradient approximation (GGA) combined with Monte Carlo simulations. The effects of Fe and B substitution on the electronic states, magnetic moments, and magnetic phase transition behavior were analyzed. The calculated results reveal that increasing Fe and B concentrations enhances the spin polarization near the Fermi level and strengthens the exchange interactions between magnetic atoms. Consequently, the total magnetic moment exhibits a gradual increase with doping concentration, leading to improved ferromagnetic stability. Monte Carlo simulations based on the calculated magnetic interactions predict a significant enhancement of the Curie temperature, from approximately 38 K for the undoped compound to 162.6 K for the doped systems. The observed increase in Curie temperature is directly correlated with the modification of the electronic structure induced by Fe and B incorporation. These findings provide microscopic insight into the tuning of magnetic properties in Mn‐Co‐based compounds and demonstrate the potential of compositional engineering as an effective strategy for optimizing materials with enhanced magnetocaloric performance.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"185 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148809879","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}

引用次数: 0

Stacking Dependent Structural, Mechanical, Vibrational, and Electronic Properties of SnX 2 (X = S, Se): A First Principles Study snx2 （X = S, Se）的结构、力学、振动和电子特性：第一性原理研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-24 DOI: 10.1002/adts.70525

Rudra Chowdhury, Appalakondaiah Samudrala, Suman Kalyan Maroju

{"title":"Stacking Dependent Structural, Mechanical, Vibrational, and Electronic Properties of SnX 2 (X = S, Se): A First Principles Study","authors":"Rudra Chowdhury, Appalakondaiah Samudrala, Suman Kalyan Maroju","doi":"10.1002/adts.70525","DOIUrl":"https://doi.org/10.1002/adts.70525","url":null,"abstract":"Interlayer registry is a key factor governing the properties of transition metal dichalcogenides, but its effect on bilayer 1T‐phase (X = S, Se) remains largely unexplored. Here, we systematically analyze structural, mechanical, vibrational and electronic properties of four high‐symmetry stackings (AA, , AB, and ) of bilayers. Binding‐energy analysis identifies AA and as the most stable configurations for both compounds. Elastic constants and bulk‐to‐shear modulus ratio confirm mechanical stability and pronounced in‐plane rigidity compared to out‐of‐plane stiffness, consistent with strong intralayer covalent bonding and weak interlayer Van der Waals interactions. Different mechanical response among bilayer, monolayer, and bulk materials highlight the role of interlayer coupling, however stacking effect is limited in bilayers. Phonon dispersions demonstrate the dynamical stability of AA, AB, configurations, with flat longitudinal‐optical and transverse‐acoustic modes indicating vibrational localization and reduced phonon scattering. Raman‐active interlayer breathing modes further confirm finite interlayer interactions and broken inversion symmetry. calculations reveal indirect bandgaps in the range of 2.72–2.89 eV (1.56–1.72 eV) for (), characterized by relatively flat valence‐band maxima and dispersive conduction‐band minima. These results establish stacking order as a key parameter for tuning the physical properties of bilayers and their optoelectronic applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"40 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148809878","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}

引用次数: 0

First‐Principles Investigation of Stable Rare‐Earth Perovskite TmLiH 3 and YbLiH 3 Hydrides for Solid‐State Hydrogen Storage 稳定稀土钙钛矿tmlih3和yblih3氢化物用于固态储氢的第一线原理研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-24 DOI: 10.1002/adts.70538

Sayeef Shahrear, Md Saiduzzaman, Md. Al Momin, Tashikur Rahman, Mohammad Shahariar Kabir, Abdullah Al Mahmud, Tahani Mohammed Alrosaa, Samah Saidi, Reda A. Haggam, Mohamed A. Habib, Ahmed B. M. Ibrahim

{"title":"First‐Principles Investigation of Stable Rare‐Earth Perovskite TmLiH 3 and YbLiH 3 Hydrides for Solid‐State Hydrogen Storage","authors":"Sayeef Shahrear, Md Saiduzzaman, Md. Al Momin, Tashikur Rahman, Mohammad Shahariar Kabir, Abdullah Al Mahmud, Tahani Mohammed Alrosaa, Samah Saidi, Reda A. Haggam, Mohamed A. Habib, Ahmed B. M. Ibrahim","doi":"10.1002/adts.70538","DOIUrl":"https://doi.org/10.1002/adts.70538","url":null,"abstract":"First‐principles density functional theory (DFT) computations were conducted to examine the structural, electrical, optical, mechanical, and hydrogen storage properties of the rare‐earth‐based perovskite hydrides XLiH 3 (X = Tm, Yb). The cubic structures were optimized in space group with approximately equal lattice parameters (∼3.61 Å; ∼47 Å 3 ). The stability of the cubic framework aligns with tolerance and octahedral factor criteria. Thermodynamic stability is evidenced by the negative formation energies of −0.489 and −0.456 eV/atom for TmLiH 3 and YbLiH 3 , respectively. The electronic structure analysis demonstrates metallic characteristics, indicating improved electrical conductivity and efficient charge transfer. The compounds demonstrate strong mechanical, dynamic, and thermal stability, confirmed by standard elastic‐stability assessments, phonon analyses, and ab initio molecular dynamics stability at around 300 K. The evaluation of hydrogen storage reveals gravimetric capacities of 1.69 wt.% for TmLiH 3 and 1.65 wt.% for YbLiH 3 , with substantial volumetric capacities of 107 and 107.1 g H 2 /L, respectively, and suitable desorption temperatures of 381.36 and 336.69 K.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"160 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148809877","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}

引用次数: 0

Floquet Engineering of Spin‐Valley Selective Transport in Jacutingaite jacutingite中自旋谷选择性输运的Floquet工程

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-24 DOI: 10.1002/adts.70533

Otman Bouladiane, Kamal Azaidaoui, Clarence Cortes, David Laroze, Ahmed Jellal

引用次数: 0

Advanced Modeling of CdTe BSF‐Based Multi‐Layer Antimony Chalcogenide (Sb 2 Se 3 /Sb 2 S 3 ) Double Absorber Solar Cells: Optimization of Key Physical Parameters Using SCAPS‐1D 基于CdTe BSF的多层硫代锑（sb2se 3 / sb2s3）双吸收体太阳能电池的高级建模：利用SCAPS - 1D优化关键物理参数

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-23 DOI: 10.1002/adts.70529

Gauri Gupta, Rikmantra Basu, Ajay Kumar Sharma, Jaya Madan, Rahul Pandey

{"title":"Advanced Modeling of CdTe BSF‐Based Multi‐Layer Antimony Chalcogenide (Sb 2 Se 3 /Sb 2 S 3 ) Double Absorber Solar Cells: Optimization of Key Physical Parameters Using SCAPS‐1D","authors":"Gauri Gupta, Rikmantra Basu, Ajay Kumar Sharma, Jaya Madan, Rahul Pandey","doi":"10.1002/adts.70529","DOIUrl":"https://doi.org/10.1002/adts.70529","url":null,"abstract":"Antimony chalcogenides have recently gained prominence as promising non‐toxic alternatives to lead‐based perovskites with their earth‐abundance and tunable bandgaps. In this study, Sb 2 S 3 with a bandgap of 1.62 eV serves as the primary absorber. The second absorber, Sb 2 Se 3 with a complementary bandgap of 1.2 eV extends spectral coverage into the infrared region. Working together in a double‐absorber architecture, these materials enable enhanced light absorption across a broader wavelength range and reduce thermalization losses which are limitations inherent to single‐absorber designs. To further improve performance, a CdTe BSF layer is incorporated to suppress minority carrier recombination at the rear interface. A WS 2 ETL facilitates efficient charge extraction. This study extensively examines Sb 2 S 3 /Sb 2 Se 3 double absorber solar cells through SCAPS‐1D numerical device simulation under AM1.5G standard conditions. The proposed model is p‐CdTe/p‐Sb 2 S 3 /n‐Sb 2 Se 3 /n‐WS 2 .The optimized device configuration achieves PCE = 27.24%, V OC = 0.9648 V, J SC = 33.34 mA/cm 2 , and FF = 87.86%, with Sb 2 S 3 thickness of 1.0 µm and Sb 2 Se 3 thickness of 0.6 µm. These results establish a quantitative design framework for engineering high‐efficiency, non‐toxic chalcogenide solar cells with potential for both practical implementation and commercial deployment in future.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"14 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148769051","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}

引用次数: 0

GaAs‐Al‐PtSe 2 ‐MoTe 2 Heterostructure Based High‐Performance Visible‐NIR Photodetector With Ultrafast Transit Response 基于GaAs - Al - PtSe 2 - MoTe 2异质结构的超快传输响应的高性能可见光-近红外光电探测器

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-22 DOI: 10.1002/adts.70531

Richa Jangra, Satyendra K. Mishra, Anuj K. Sharma

{"title":"GaAs‐Al‐PtSe 2 ‐MoTe 2 Heterostructure Based High‐Performance Visible‐NIR Photodetector With Ultrafast Transit Response","authors":"Richa Jangra, Satyendra K. Mishra, Anuj K. Sharma","doi":"10.1002/adts.70531","DOIUrl":"https://doi.org/10.1002/adts.70531","url":null,"abstract":"Two‐dimensional (2D)‐based photodetectors have gained significant attention for broadband detection because of their thickness‐dependent tunable bandgaps and high in‐plane carrier mobility. However, their practical integration is limited by weak light absorption, high dark current (I d ), and slow pulse response. In this work, we propose a GaAs‐Al‐PtSe 2 ‐MoTe 2 photodetector designed to enhance absorption, suppress I d , and enable fast charge transport across the visible‐NIR spectral range. Finite‐difference time‐domain (FDTD) analysis shows strong absorption over the entire visible‐NIR region. The device also exhibits rectifying behavior with a high rectification ratio of ∼10 7 at ±2 V. It delivers responsivities of 165.9 and 339.2 mA/W, and detectivities of 1.4 × 10 9 and 3.6 × 10 9 Jones at 0 V under pulse illumination at 564.5 and 969 nm, respectively. In addition, the device demonstrates fast response, with a rise time of 0.29 µs and a 3 dB bandwidth of 1.2 MHz at 564.4 nm illumination. These results highlight the strong potential of the proposed photodetector for next‐generation high‐speed broadband optoelectronic applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"347 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148768380","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}

引用次数: 0

Practical Stabilization of Uncertain Fuzzy Systems: Design Methods and Case Studies in Environmental Control 不确定模糊系统的实用镇定：环境控制中的设计方法与案例研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-21 DOI: 10.1002/adts.70528

M. Ayari, F. Delmotte, M. A. Hammami, Z. Klai

{"title":"Practical Stabilization of Uncertain Fuzzy Systems: Design Methods and Case Studies in Environmental Control","authors":"M. Ayari, F. Delmotte, M. A. Hammami, Z. Klai","doi":"10.1002/adts.70528","DOIUrl":"https://doi.org/10.1002/adts.70528","url":null,"abstract":"This study develops a feedback stabilization framework for uncertain Takagi–Sugeno (T–S) fuzzy systems, guaranteeing practical exponential stability. A primary contribution is the derivation of sufficient conditions established via Lyapunov analysis, which ensure that all system trajectories converge exponentially to a bounded compact set despite modeling uncertainties, actuator variations, and external perturbations. Compared to existing T–S fuzzy control approaches, our method provides an explicit characterization of the convergence rate and the ultimate bound in terms of perturbation bounds, and handles both matched and unmatched uncertainties simultaneously. The theoretical framework is directly applied to the stabilization of an HVAC (Heating, Ventilation, and Air Conditioning) system for smart building climate control. This application demonstrates the method's effectiveness in maintaining precise temperature and humidity regulation under realistic disturbances, such as occupancy changes and equipment efficiency drift. A detailed numerical example with all matrices explicitly provided and a comprehensive HVAC case study with complete simulation parameters confirm the approach's practical utility for designing resilient, energy efficient control systems in intelligent buildings.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"488 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148768810","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}

引用次数: 0