The European Physical Journal B最新文献

{"title":"Occupation matrix control of plutonium monocarbide using DFT + U: accommodation of single carbon vacancy","authors":"Rong Yang,&nbsp;Zhe Zhang,&nbsp;Bin Tang","doi":"10.1140/epjb/s10051-025-01100-3","DOIUrl":"10.1140/epjb/s10051-025-01100-3","url":null,"abstract":"<div><p>The density functional theory (DFT) + U approach is unable to accurately characterize the electronic structure of stoichiometric plutonium monocarbide (PuC). To this end, we utilize a method that monitors the occupation matrix (OM) of the correlated orbitals to which the Hubbard term is applied. We show that without controlling the OM, employing the Dudarev approach within the DFT + U framework systematically yields the first metastable state, lying 0.35 eV per Pu₄C₄ unit above the ground state. Our results show that when applied to PuC, the OM-controlled DFT + U approach successfully reproduces the dominant features of its photoelectron spectra, with three sharp peaks detected within 1 eV. We further apply the OM control scheme to model non-stoichiometric plutonium monocarbide (PuC_0.75), assessing the impact of metastable states on its total energy, electronic properties and structural characteristics. Finally, we employ the OM control scheme to calculate the formation energies of the single carbon vacancy in PuC. In addition, to confirm the consistency of the proposed procedure, our results are cross-compared with previous theoretical studies and experimental data.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 12","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145625541","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":"A comprehensive theoretical study of diisopropylammonium iodide (dipaI): intermolecular, electronic, and NLO perspectives","authors":"Ekramul Kabir,&nbsp;Abdul Ashik Khan,&nbsp;Narendra Nath Ghosh,&nbsp;Mamataj Khatun","doi":"10.1140/epjb/s10051-025-01102-1","DOIUrl":"10.1140/epjb/s10051-025-01102-1","url":null,"abstract":"<div><p>In this study, we report the comprehensive characterization of a novel organic ferroelectric material, diisopropylammonium iodide (dipaI), highlighting its promising applications in next-generation optoelectronic and non-linear optical devices. This study delivers an extensive examination of the organic ferroelectric dipaI through density functional theory (DFT). A multifaceted investigation encompassing Hirshfeld surface analysis, frontier molecular orbital (HOMO–LUMO) mapping, and hyperpolarizability calculations has been undertaken to explore the compound’s intermolecular interactions, electronic properties, and non-linear optical response. The hyperpolarizability of dipaI is investigated, highlighting its potential for optoelectronic applications due to its significant non-linear optical response. The frontier orbital analysis (HOMO–LUMO) provides valuable insights into charge distribution within the molecule, while evaluations of optical behavior highlight its potential applications in optoelectronics. The findings from this theoretical analysis affirm dipaI’s promise in materials science, especially for use in electronic and photonic devices.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 12","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145675330","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":"Progress in two-dimensional magnets: from fundamentals to device concepts","authors":"Soumyajit Sarkar,&nbsp;Soumya Chatterjee","doi":"10.1140/epjb/s10051-025-01096-w","DOIUrl":"10.1140/epjb/s10051-025-01096-w","url":null,"abstract":"<p>Two-dimensional (2D) magnetic semiconductors have emerged as a vibrant frontier in condensed-matter physics, offering opportunities to probe fundamental magnetism at the atomic scale and to design novel spintronic and optospintronic devices. Theoretical progress, particularly through first-principles calculations, many-body approaches, and machine-learning frameworks, has provided predictive insights into exchange interactions, spin–orbit coupling, and magnetocrystalline anisotropy. On the experimental front, advances in exfoliation, chemical synthesis, and van der Waals assembly have enabled the realization of intrinsic 2D ferromagnets, gate-controlled magnetism, and magnetoresistance effects in heterostructures. Together, these developments have established a coherent platform for understanding and engineering reduced-dimensional magnetism. Beyond fundamental discoveries, device concepts such as spin valves, magnetic tunnel junctions, and optospintronic elements leverage proximity effects, interfacial engineering, and twist-angle control to achieve tunable functionalities. The integration of 2D magnets with electronic and photonic platforms promises energy-efficient information processing and multifunctional device architectures. The synergy between predictive theory, advanced synthesis, and high-throughput screening is expected to accelerate the discovery of materials with tailored magnetic properties, bridging the gap from fundamental science to transformative spintronic and quantum technologies.</p>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 12","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145625540","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":"A Monte Carlo study of magnetic and hysteretic properties of a graphenic allotrope with a biphenylene network","authors":"M. Mouhib,&nbsp;A. El Fadl,&nbsp;S. Bri,&nbsp;M. D. Belrhiti,&nbsp;H. Mounir","doi":"10.1140/epjb/s10051-025-01098-8","DOIUrl":"10.1140/epjb/s10051-025-01098-8","url":null,"abstract":"<div><p>Conducted by the recent progress in new carbonaceous materials with innovative properties and the remarkable applicability as allotropic graphenes, particularly the biphenylene network (BPN), constituted by the combination of four, six, and eight rings, we treat this structure using a multi-spin Ising model through a Monte Carlo simulation (MCS). We meticulously explore the compensation and critical behaviors of a mixed spin <i>σ</i> =  ± 3/2, ± 1/2 and spin <i>S</i> =  ± 1, 0. By analyzing the impact of the exchange couplings (<i>J</i>_σS, <i>J</i>_S), particularly the cyclic coupling, denoted as <i>J</i>_cyc, along with the crystal fields (<i>D</i>_S, <i>D</i>_σ) and external magnetic field <i>h</i>, we unveil appealing ground-state (<i>T</i> = 0) phase diagrams, in addition to the magnetic properties covering magnetizations, magnetic susceptibility, and internal energy. The insertion of <i>J</i>_cyc is advantageous for the emergence of <i>T</i>_comp, with possibly two compensation points that manifest for negative values of <i>J</i>_cyc exceeding a designated threshold value of <i>J</i>_σS. The crystal fields constantly culminate in second-order phase transitions, wherein the compensation behavior exists exclusively when <i>D</i>_σ lowers negatively. Introducing <i>J</i>_cyc enables us to obtain a maximum number of magnetic plateaus within the hysteresis loop when varying the magnetic field <i>h</i>. The variation of the Hamiltonian parameters entails only a single-loop phenomenon; however, the crystal field <i>D</i>_σ may result in triple loops.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 11","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145675625","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":"Particle-number fluctuations and interspecies correlations in reactive quantum gas mixtures: a reformulation of chemical equilibrium in the canonical ensemble","authors":"Diogo J. L. Rodrigues","doi":"10.1140/epjb/s10051-025-01097-9","DOIUrl":"10.1140/epjb/s10051-025-01097-9","url":null,"abstract":"<p>The canonical-ensemble description of homogeneous reactive quantum gas mixtures is reformulated by incorporating a single global particle-number conservation constraint over the combined spectra of interconverting species. This constraint replaces the conventional equality of chemical potentials. Fermi–Dirac or Bose–Einstein correlations naturally emerge across one-particle energy eigenstates of species sharing identical spin statistics, which in ergodic single systems manifest as intrinsic features of the equilibrium state. By embedding all microstates linked by conversion pathways, the framework incorporates concentration fluctuations in the statistical description. The formalism offers fresh insights into quantum chemical equilibrium in reactive mixtures with composition fluctuations and smoothly reduces to the classical ideal gas limit via an extended partition function that generalizes classical chemical-equilibrium treatments.</p>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 11","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145612332","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":"Spin-polarized transport and quantum phase transitions in one-dimensional superconductor-ferromagnetic insulator heterostructures","authors":"Javier Feijóo,&nbsp;Aníbal Iucci,&nbsp;Alejandro M. Lobos","doi":"10.1140/epjb/s10051-025-01095-x","DOIUrl":"10.1140/epjb/s10051-025-01095-x","url":null,"abstract":"<p>We theoretically propose a one-dimensional electronic nanodevice inspired in recently fabricated semiconductor–superconductor–ferromagnetic insulator (SE-SC-FMI) hybrid heterostructures, and investigate its subgap transport properties. While previous related studies have primarily focused on the potential for generating topological superconductors hosting Majorana fermions, we propose an alternative application for these devices: to generate tunable spin-polarized Andreev bound states (ABS) with potential uses in the design of spintronic devices. The proposed setup allows to controllably explore and detect the subgap ABS and to identify the associated spin- and parity-changing transitions in tunnel transport experiments. Our study highlights two key differences from existing devices: first, the length of the FMI layer must be shorter than that of the SE-SC heterostructure, introducing an inhomogeneous Zeeman interaction with significant effects on the induced ABS. Second, we focus on semiconductor nanowires with minimal or no Rashba spin-orbit interaction, allowing for the induction of spin-polarized ABS and high-spin quantum ground states. We show that the device can be tuned across spin- and fermion parity-changing transitions by adjusting the FMI layer length and/or by applying a global back gate voltage, with zero-energy crossings of subgap ABS as signatures of these transitions. Our findings suggest that these effects are experimentally accessible and offer a robust platform for studying and controlling spin-polarized ABS and quantum phase transitions in hybrid nanowires.</p>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 11","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145612333","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":"Simulation and optimization of the drawing process for Bi-based rectangular high-temperature superconducting wires","authors":"Yifan Zhang,&nbsp;Hongli Hou,&nbsp;Lang Jiang,&nbsp;Gaofeng Jiao,&nbsp;Lei Zhi,&nbsp;Jixing Liu,&nbsp;Shengnan Zhang,&nbsp;Jianfeng Li,&nbsp;Pingxiang Zhang","doi":"10.1140/epjb/s10051-025-01101-2","DOIUrl":"10.1140/epjb/s10051-025-01101-2","url":null,"abstract":"<div><p>Bi₂Sr₂CaCu₂O_8+δ (Bi-2212) rectangular wires exhibit many advantages in the fabrication of low-porosity coils and the welding of mechanical reinforcement. However, Ag between filaments is prone to breakage, which severely deteriorates wire mechanical and current-carrying properties. To elucidate the effects of die structure and processing parameters on rectangular deformation behavior and performance optimization of wires, in this paper, two special die structures were designed for forming the Bi-2212 rectangular wires. The effects of die structure, processing rate, and filament number, as well as annealing process, on the mechanical properties and supercurrent carrying capacity of Bi-2212 rectangular wires were systematically studied. The correlation between processing parameters and the Ag fracture between filaments was qualitatively analyzed, the mechanism of reducing tensile stress via die wall support during drawing process was revealed, and the structure of the die used for forming rectangular wire was optimized to solve the problem of Ag fracture between filaments. The results indicated that, as the wires with 666-filament via annealing treatment were subjected to forming using biaxial deformation die, the better rectangular wires with nearly fracture-free interfaces can be obtained, and the sintered Bi-2212 rectangular wires achieved a yield strength of 100 MPa as well as a critical current density of 80,000 A mm⁻² at 4.2 K by magnetization measurement.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 11","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145612359","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":"Rb2MBr6 vacancy-ordered perovskites (M = W4+: 5d2, Re4+: 5d3, Os4+: 5d4, Ru4+: 4d4): harnessing light, heat, and spin for a greener future","authors":"Mohamed El Amine El Goutni,&nbsp;Mohammed Batouche,&nbsp;Taieb Seddik,&nbsp;Hela Ferjani,&nbsp;Wafa Frigui","doi":"10.1140/epjb/s10051-025-01093-z","DOIUrl":"10.1140/epjb/s10051-025-01093-z","url":null,"abstract":"<div><p>The escalating global climate crisis, driven by greenhouse gas emissions, necessitates advanced sustainable energy technologies, including hydrogen production, CO₂ photoreduction, and waste heat recovery. This study explores the vacancy-ordered double perovskites Rb₂MBr₆ (M = W⁴⁺: 5d², Re⁴⁺: 5d³, Os⁴⁺: 5d⁴, Ru⁴⁺: 4d⁴) as promising materials for these applications, leveraging their enhanced stability and tunable properties. Employing density functional theory (DFT) with spin–orbit coupling (SOC) and the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential in the WIEN2k framework, we investigate structural stability, electronic band structures, optical absorption, photocatalytic reactivity, and thermoelectric performance. Results reveal cubic Fm-3m structures with lattice constants of 10.36–10.97 Å, negative formation energies (−1.26 to −3.60 eV), and mechanical ductility (B/G &gt; 1.75), confirming thermodynamic and structural robustness. Band gaps range from 1.54 eV (Rb₂RuBr₆) to 2.97 eV (Rb₂WBr₆), with half-metallic ferromagnetic behavior enhancing spintronic potential. Optical absorption coefficients (4.32–21 × 10⁵ cm⁻¹) and low exciton binding energies (18.3–27.3 meV) support efficient photocatalysis, with Rb₂WBr₆ showing balanced band edges for water splitting (E_VB = 1.48 V, E_CB = −1.48 V vs. NHE). Thermoelectric figures of merit (ZT) reach 1.325 (Rb₂ReBr₆) at 300 K, declining to 1.275 at 1000 K, surpassing Bi₂Te₃. These findings establish Rb₂MBr₆ as a versatile platform for clean energy technologies, with future experimental validation poised to accelerate their deployment.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 11","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145612379","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":"High-performance oxide perovskites CoAlO3 and CrAlO3: a comprehensive DFT analysis for optoelectronic systems","authors":"Meshal Fatima,&nbsp;Albandari W. Alrowaily,&nbsp;B. M. Alotaibi,&nbsp;Haifa A. Alyousef,&nbsp;Abhinav Kumar,&nbsp;Rizwan Ul Hassan","doi":"10.1140/epjb/s10051-025-01081-3","DOIUrl":"10.1140/epjb/s10051-025-01081-3","url":null,"abstract":"<div><p>As the search for high-performance, stable and eco-friendly photovoltaic materials intensifies, oxide perovskites have achieved substantial devotion for solar cell and optoelectronic applications. Their robust crystal frameworks, tunable electronic properties and non-toxic composition distinguish them from halide-based counterparts. A detailed analysis of the structural, mechanical, electronic and optical behavior of CoAlO₃ and CrAlO₃ perovskites was carried out using density functional theory (DFT). Both compounds implement a cubic symmetry with optimised lattice constants confirming their stability. CoAlO₃ and CrAlO₃ exhibit promise for optoelectronic applications; however, the wider band gap of CoAlO₃ (2.17 eV) renders it more appropriate for UV/visible photodetectors and LEDs, while the smaller band gap of CrAlO₃ (1.81 eV) aligns more closely with the optimal range for solar energy harvesting. Optical studies show high visible–UV absorption, low energy loss and substantial optical conductivity, ensuring efficient light–matter interaction. Mechanical analysis indicates a bulk modulus (B) of 174.8 GPa for CoAlO₃ and 42.13 GPa for CrAlO₃ with shear moduli (G) of 65.34 GPa and 36.98 GPa, respectively. The Pugh’s ratio (B/G) for CoAlO₃ is 2.67, indicating ductility, whereas CrAlO₃, with a ratio of 1.13, clearly exhibits brittleness. The combination of favourable optical and structural properties, along with eco-safe composition, suggests CoAlO₃ and CrAlO₃ as strong contenders for next-generation solar cells and optoelectronics.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 11","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145612380","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":"Architecture of BaFe₂O₄/rGO hybrid electrode via hydrothermal procedure for supercapacitor","authors":"Haifa A. Alyousef,&nbsp;Zarmeem Fatima,&nbsp;B. M. Alotaibi,&nbsp;Albandari W. Alrowaily,&nbsp;Eman Alzahrani,&nbsp;Abhinav Kumar","doi":"10.1140/epjb/s10051-025-01077-z","DOIUrl":"10.1140/epjb/s10051-025-01077-z","url":null,"abstract":"<div><p>To address the issue of excessive use of fossil fuels, which are causing environmental pollution; researchers are continuously exploring for alternative energy sources. Although a greater no of renewable energy production devices has been explored but storage is still a big problem. Supercapacitor are the well-known and effective energy storage device. Here, rGO was combined with spinel-based metal oxide to synthesize a BaFe₂O₄/rGO electrode using hydrothermal procedure. The material exhibited significant surface zone, as determined through Brunauer–Emmett–Teller (BET) study. Scanning electron microscopy (SEM) confirmed that BaFe₂O₄ was uniformly and tightly distributed over the rGO surface. The synthesized electrode displayed high C_s of 1498.673 F g⁻¹, an Ed of 54.693 Wh kg⁻¹ and Pd of 256.3 W kg⁻¹ at jd of 1 A g⁻¹. Moreover, Nyquist graph shows lowest solution impedance (R_s) of 0.75 Ω, signifying excellent electrical conductivity. The material also maintained its performance after 5000th cycles, demonstrating impressive stability. This study highlights the innovative design of BaFe₂O₄/rGO nanocomposite, where incorporation of rGO effectively addresses poor conductivity of pristine BaFe₂O₄, thereby enhancing its electrochemical performance for supercapacitor (SCs) applications.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 11","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145561508","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}