Physica B-condensed Matter最新文献

Data-driven discovery of Mn-based full Heusler Alloys: Machine learning and DFT insights into elastic, thermal, and mechanical properties 基于mn的全Heusler合金的数据驱动发现：机器学习和DFT洞察弹性，热和机械性能

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-05 DOI: 10.1016/j.physb.2026.418351

Waqas Akhtar , Nan Qu , Danni Yang , Ahmed Ishfaq , Zongfan Wei , Wei Zhang , Jingteng Xue , Han Zhang Yu , Yuan Tao , Yong Liu , Jingchuan Zhu

{"title":"Data-driven discovery of Mn-based full Heusler Alloys: Machine learning and DFT insights into elastic, thermal, and mechanical properties","authors":"Waqas Akhtar , Nan Qu , Danni Yang , Ahmed Ishfaq , Zongfan Wei , Wei Zhang , Jingteng Xue , Han Zhang Yu , Yuan Tao , Yong Liu , Jingchuan Zhu","doi":"10.1016/j.physb.2026.418351","DOIUrl":"10.1016/j.physb.2026.418351","url":null,"abstract":"<div><div>This study focuses on an innovative approach to design Mn-based Full Heusler Alloys (FHAs) with target elastic, mechanical, and thermal properties for design and validation. The workflow combines Machine learning (ML) prediction, Bayesian optimization (BO), and DFT validation to propose experimentally feasible Mn<sub>2</sub>-based FHA candidates. A dataset was created to train ML models, particularly the XGBoost regressor, which exhibited strong predictive accuracy. The model got R<sup>2</sup> values higher than 0.80 for all properties, with minimal MSE and MAE. Q-Q plot validation, authorizes the normality of residuals, underscoring the statistical strength of our predictive models. Further, we used SHAP values to figure out how important each feature was, which helped us find the most important ones which influenced the properties. Then, (BO) was implemented to design new alloy compositions, which were later validated with DFT simulations. The predictions demonstrated a very close agreement to the simulation results. This shows that combining ML and DFT can speed up the discovery of new materials and make the design of high-performance Mn-based FHAs for a variety technological application.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418351"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172740","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}

引用次数: 0

Ab initio modelling of optoelectronic and thermoelectric properties of Ca2AlXO6 (X= V, Nb and Ta) inorganic oxide double perovskites for clean energy applications 用于清洁能源应用的Ca2AlXO6 （X= V， Nb和Ta）无机氧化物双钙钛矿光电和热电性质的从头算建模

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-07 DOI: 10.1016/j.physb.2026.418391

Anuradha , Sunil Kumawat , Bulbul Choudhary , Vishnu Sen , Manendra S. Chauhan , Tarun Kumar Joshi , Ajay Singh Verma , Gunjan Arora

{"title":"Ab initio modelling of optoelectronic and thermoelectric properties of Ca2AlXO6 (X= V, Nb and Ta) inorganic oxide double perovskites for clean energy applications","authors":"Anuradha , Sunil Kumawat , Bulbul Choudhary , Vishnu Sen , Manendra S. Chauhan , Tarun Kumar Joshi , Ajay Singh Verma , Gunjan Arora","doi":"10.1016/j.physb.2026.418391","DOIUrl":"10.1016/j.physb.2026.418391","url":null,"abstract":"<div><div>Photovoltaic and thermoelectric applications of perovskites possess significant attributes that capture researcher's interest. We have conducted <em>ab-initio</em> calculations to gain a comprehensive understanding of the physical properties of Ca<sub>2</sub>AlXO<sub>6</sub> (X = V, Nb, and Ta) double perovskites. To ascertain the structural, thermodynamic, and mechanical stabilities, we have evaluated the tolerance factor along with thermodynamic and elastic parameters. Using the mBJ potential, we observed that Ca<sub>2</sub>AlNbO<sub>6</sub> and Ca<sub>2</sub>AlTaO<sub>6</sub> have direct band-gaps of 4.485 and 5.655 eV, and Ca<sub>2</sub>AlVO<sub>6</sub> shows an indirect band gap of 2.116 eV. Ca<sub>2</sub>AlXO<sub>6</sub> (X = V, Nb, and Ta) perovskites exhibit p-type characteristics. The optical characteristics have been analysed through various spectra, including dielectric, absorption, reflectivity, and refraction, highlighting their potential uses in photovoltaics and ultraviolet optoelectronics. Moreover, the Seebeck coefficient and figure of merit of these perovskites demonstrate their suitability for thermoelectric power generation. These materials may be used in green energy applications in the future.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418391"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172741","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}

引用次数: 0

Complex frustrated magnetic behaviors dynamics in multiphase iron-containing aluminosilicate glass system 多相含铁铝硅酸盐玻璃体系的复杂受挫磁行为动力学

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-04 DOI: 10.1016/j.physb.2026.418373

I.F. Cardoso , R.F. Jucá , R.B. da Silva , M.A.M. Torres , F.F. de Sousa , G.D. Saraiva , F. Bohn , J.M. Soares

{"title":"Complex frustrated magnetic behaviors dynamics in multiphase iron-containing aluminosilicate glass system","authors":"I.F. Cardoso , R.F. Jucá , R.B. da Silva , M.A.M. Torres , F.F. de Sousa , G.D. Saraiva , F. Bohn , J.M. Soares","doi":"10.1016/j.physb.2026.418373","DOIUrl":"10.1016/j.physb.2026.418373","url":null,"abstract":"<div><div>We explore magnetic aluminosilicate glasses, addressing the physical properties resulting from the presence of iron in an amorphous environment. We study the structural, morphological, and magnetic characteristics of the prepared aluminosilicate glasses. Using XRD and SEM analyses, we demonstrate the formation of an amorphous matrix for the calcium aluminosilicate glass containing magnetic iron. We demonstrate, using EPR, characteristic spectra of the ground state of Fe<sup>3＋</sup> slightly distorted in octahedral coordination and isolated Fe<sup>3＋</sup> ions in rhombically distorted octahedral environments. We observe, using low-temperature Mössbauer spectra, the presence of Fe<sup>2＋</sup> ions and a mixed valence state configuration of Fe<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>.</mo><mn>5</mn><mo>+</mo></mrow></msup></math></span>. Using Raman spectroscopy, we demonstrate that Fe<sup>3＋</sup> acts as a network former participating in the Si-O-Fe-O-Al bonds. We confirmed from ZFC-FC and M<span><math><mo>×</mo></math></span>H magnetization curves the presence of an overall paramagnetic (PM) characteristic and peculiar magnetic behaviors, such as asperomagnetism (ASPM), speromagnetism (SPM) and other frustrated magnetic dynamics. We show by AC magnetic susceptibility at low temperatures a shift in the peaks with increasing frequency and an atypical relaxation time.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418373"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}

引用次数: 0

On the effect of the shape of a chiral linker in a single-molecule junction on a circularly polarized light emission 单分子结中手性连接体形状对圆偏振光发射的影响

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-09 DOI: 10.1016/j.physb.2026.418389

Natalya A. Zimbovskaya

引用次数: 0

Magnetic structures and magnetization plateaus in the mixed-spin Ising model induced by a magnetic field 磁场诱导的混合自旋Ising模型中的磁性结构和磁化高原

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-09 DOI: 10.1016/j.physb.2026.418394

Magomed A. Magomedov, Akai K. Murtazaev, Sirazhudin Sh. Gasanov

{"title":"Magnetic structures and magnetization plateaus in the mixed-spin Ising model induced by a magnetic field","authors":"Magomed A. Magomedov, Akai K. Murtazaev, Sirazhudin Sh. Gasanov","doi":"10.1016/j.physb.2026.418394","DOIUrl":"10.1016/j.physb.2026.418394","url":null,"abstract":"<div><div>This study investigates the mixed-spin Ising model <span><math><mrow><mi>S</mi><mo>=</mo><mrow><mo>(</mo><mn>1</mn><mo>/</mo><mn>2</mn><mo>,</mo><mn>1</mn><mo>)</mo></mrow></mrow></math></span> on a square lattice, employing a highly efficient replica exchange Monte Carlo algorithm. Simulations explored the model’s behavior under varying exchange interactions and anisotropy, conditions that lead to a frustrated, highly degenerate ground state in the absence of a magnetic field. We calculated the temperature and field dependencies of key thermodynamic properties (magnetization m, energy E, specific heat C, entropy S) to characterize the ground state structures and their response to an applied field. Detailed analysis of the field dependencies revealed a complex, multi-step magnetization curve, indicative of multiple field-induced magnetization crossovers/plateau boundaries. We observed a series of magnetization plateaus, suggesting the presence of stable intermediate magnetic phases with distinct spin arrangements. Furthermore, we determined the critical magnetic field values corresponding to transitions between these phases and identified the frustrating field value for each phase, contributing to a comprehensive understanding of the system’s phase diagram and response to external stimuli.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418394"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}

引用次数: 0

Influence of NiFe2O4 nanoparticles on critical current density and pinning forces in Bi-2223 superconductors: Insights from XPS analysis 纳米NiFe2O4对Bi-2223超导体临界电流密度和钉扎力的影响：来自XPS分析的见解

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-03 DOI: 10.1016/j.physb.2026.418363

Nguyen Quang Huy , Le Viet Cuong , Duc H. Tran , Anh D. Truong , Nguyen Hoang Nam , Nguyen Thanh Binh , Luu M. Quynh , Nguyen K. Man , Dang Thi Bich Hop , Tien Le , M. Doğruer , Q. Nghi Pham , Diana Dragoe , An T. Pham

{"title":"Influence of NiFe2O4 nanoparticles on critical current density and pinning forces in Bi-2223 superconductors: Insights from XPS analysis","authors":"Nguyen Quang Huy , Le Viet Cuong , Duc H. Tran , Anh D. Truong , Nguyen Hoang Nam , Nguyen Thanh Binh , Luu M. Quynh , Nguyen K. Man , Dang Thi Bich Hop , Tien Le , M. Doğruer , Q. Nghi Pham , Diana Dragoe , An T. Pham","doi":"10.1016/j.physb.2026.418363","DOIUrl":"10.1016/j.physb.2026.418363","url":null,"abstract":"<div><div>In this study, we investigate the superconducting properties, flux pinning mechanisms, and chemical composition of NiFe<sub>2</sub>O<sub>4</sub> (NFO)-doped Bi-2223 samples. Temperature-dependent magnetization measurements show a gradual decrease in <em>T</em><sub><em>c</em></sub> with increasing NFO content, from 110.07 K in pure Bi-2223 to 100.57 K for the NF40 sample, attributed to NiFe<sub>2</sub>O<sub>4</sub>-induced impurities that enhance electron scattering and weaken electron–phonon coupling. Critical current densities obtained using the modified Bean model at 35–65 K, exhibit improvements for <em>x</em> = 0.0002–0.0020, with the highest value at <em>x</em> = 0.0002. Analysis using the Dew–Hughes model indicates that NFO nanoparticles likely act as a mixture of surface and normal core point pinning centers. X-ray photoelectron spectroscopy confirms stable Bi<sup>3+</sup> states and mixed Cu<sup>2+</sup>/Cu<sup>3+</sup> valence. The introduction of NFO nanoparticles modifies the pinning force density and dominant pinning-center geometry, demonstrating their influence on the superconducting and flux-pinning behavior of Bi-2223.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418363"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172737","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}

引用次数: 0

The evaluation of the dielectric responses of zinc ferrite/copper oxide nanocomposites by impedance spectroscopy analysis 铁氧体锌/氧化铜纳米复合材料介电响应的阻抗谱分析

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-07 DOI: 10.1016/j.physb.2026.418359

Banu Süngü Mısırlıoğlu , Kübra Demirci , Can Siret Dosdoğru

引用次数: 0

Investigation on structure evolution of ion-implanted GaN epi-layers 离子注入GaN外延层结构演化研究

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-06 DOI: 10.1016/j.physb.2026.418365

Rui Huang , Chenglong Jiang , Lei Liang , Yue Liang , Zhiyong Wang

引用次数: 0

A multi-scale characterization framework for macroscopic nonlinearity and microscopic domain responses in polycrystalline ferroelectric thin films 多晶铁电薄膜中宏观非线性和微观域响应的多尺度表征框架

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-03 DOI: 10.1016/j.physb.2026.418375

Bingbing Cheng , Yawei Li , Anyang Cui , Liyan Shang , Kai Jiang , Liangqing Zhu , Jinzhong Zhang , Junhao Chu , Zhigao Hu

{"title":"A multi-scale characterization framework for macroscopic nonlinearity and microscopic domain responses in polycrystalline ferroelectric thin films","authors":"Bingbing Cheng , Yawei Li , Anyang Cui , Liyan Shang , Kai Jiang , Liangqing Zhu , Jinzhong Zhang , Junhao Chu , Zhigao Hu","doi":"10.1016/j.physb.2026.418375","DOIUrl":"10.1016/j.physb.2026.418375","url":null,"abstract":"<div><div>A multi-scale characterization methodology is proposed to investigate domain dynamics and electrical behavior in polycrystalline ferroelectric thin films. At the macroscopic level, we determined Rayleigh coefficients from electrical measurements and equivalent-circuit fitting. At the microscopic level, the piezoelectric response from grain-level piezoresponse force microscopy (PFM) is analyzed through its slope to assess domain-wall motion and grain activity. A unified interpretation of macroscopic properties and microscopic domain evolution is established. As a case study, the effect of a LaNiO<sub>3</sub> (LNO) buffer layer on Pb(Zr<sub>0.5</sub>Ti<sub>0.5</sub>)O<sub>3</sub> (PZT) films is examined. Macroscopic measurements reveal enhanced polarization and larger Rayleigh coefficients in LNO buffered films compared to those grown directly on Pt. Consistent with these observations, PFM imaging uncovers that the piezoresponse is governed by both the amplitude and area of grain-level activity. The integrated framework of macroscopic nonlinearity and microscopic domain evolution provides a broadly applicable strategy for designing and optimizing high-performance ferroelectric devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418375"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}

引用次数: 0

Multiple-band mirror-less laser from a fluorene-thiophene oligomer fluid and films 多波段无反光镜激光器从芴-噻吩低聚体流体和薄膜

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-05 DOI: 10.1016/j.physb.2026.418325

Saradh Prasad , Khalid Eidah Alzahrani

{"title":"Multiple-band mirror-less laser from a fluorene-thiophene oligomer fluid and films","authors":"Saradh Prasad , Khalid Eidah Alzahrani","doi":"10.1016/j.physb.2026.418325","DOIUrl":"10.1016/j.physb.2026.418325","url":null,"abstract":"<div><div>We report the optical, laser, and time-resolved spectroscopic (TRS) of the conjugated oligomer 3,7-Bis-(9,9-dihexylfluoren-2-yl)-dibenzothiophene-S,S-dioxide (FDBT). Time-Dependent Density Functional Theory (TD-DFT) simulations using the cc-pVDZ method accurately predicted FDBT's photophysical behavior, including UV-Vis, ECD, and HOMO-LUMO structures. Experimental results unveiled dual absorption (Abs) and fluorescence (FL) peaks, agreeing with S<sub>00</sub> and S<sub>01</sub> vibrational transitions. Under 355 nm, 5 ns laser excitation, FDBT exhibited laser-induced fluorescence (LIF) and amplified spontaneous emission (ASE) in both toluene solution and polystyrene (PS) films. Amplified spontaneous emission (ASE) featured ultra-narrow sideband spikes (FWHM ∼0.5 nm) attributed to vibrational sub-bands, with thresholds as low as 3 mJ/cm<sup>2</sup> (solution) and 2.5 mJ/cm<sup>2</sup> (film). Sub-nanosecond TRS confirmed molecular-level origins of these features. Additionally, FDBT showed a long FL tail linked to delayed emission from sulfur-induced traps. These findings demonstrate FDBT's potential for low-threshold, multi-band, mirrorless lasing in solid-state systems, advancing the development of cost-effective organic laser materials.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418325"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}

引用次数: 0