Physica B-condensed Matter最新文献

{"title":"Revisiting the effects of spin-orbit coupling and dispersion correction on the structural and electronic properties of APbI3 (A=MA, FA) halide perovskite","authors":"Wan Li ,&nbsp;Nur Miza Atikah Zulkafli ,&nbsp;Mohamad Hafiz Mamat ,&nbsp;Muhamad Kamil Yaakob","doi":"10.1016/j.physb.2025.417075","DOIUrl":"10.1016/j.physb.2025.417075","url":null,"abstract":"<div><div>Predicting the energy band gap for FAPbI₃ and MAPbI₃ halide perovskites using density functional theory (DFT) methods often faces several difficulties and challenges. We investigated the effects of spin-orbit coupling (SOC) and dispersion corrections in DFT calculations on the crystal structure, electronic, and optical properties of MAPbI₃ and FAPbI₃ perovskites. Our findings indicate that incorporating SOC into LDA and GGA-PBE calculations improves the accuracy of energy band gap predictions for FAPbI₃ and MAPbI₃ structures. Furthermore, we demonstrate that adding dispersion corrections to GGA-PBE + SOC calculations indirectly affects structural relaxation, thereby enhancing the accuracy and consistency of MAPbI₃ and FAPbI₃ band gap values, which aligns with experimental data. Our new DFT approach, based on the cost-effective GGA-PBE + SOC + TS/MBD functional, accurately reproduces the electronic properties of MAPbI₃ and FAPbI₃, providing enhanced accuracy and consistency in calculating the energy band gap.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"704 ","pages":"Article 417075"},"PeriodicalIF":2.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143488019","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}

{"title":"Pressure-induced anomalous properties of Laves phase and orthorhombic phase of YFe2","authors":"Huang-yan Cheng,&nbsp;Xin-xin Zhang,&nbsp;Guo-liang Yu,&nbsp;Tai-min Cheng","doi":"10.1016/j.physb.2025.417088","DOIUrl":"10.1016/j.physb.2025.417088","url":null,"abstract":"<div><div>The magnetic, lattice dynamical, and elastic properties of the Laves phases (C14, C15, and C36) and the orthorhombic (<em>Imma</em>) phase of YFe₂ were investigated under ambient and high pressures using first-principles calculations. Below 86 GPa, the C15 and <em>Imma</em> phases exhibit higher thermodynamic stability compared to the C14 and C36 phases. However, the C14 phase becomes the most stable structure when the pressure exceeds 86 GPa. At ambient pressure, all Fe atoms in the C15, <em>Imma</em>, and C14 phases exhibit magnetic moments of approximately 2 <em>μ</em>_B, while Y atoms possess negative magnetic moments of about −0.5 <em>μ</em>_B, resulting in ferrimagnetism in all four phases. Notably, in the C36 structure, the magnetic moments of Fe atoms at the 6h site are antiparallel to those at other sites, with three reversals observed under pressures from 0 to 8 GPa. Elastic and dynamical analyses indicate that the C36 phase becomes unstable near 10 GPa, while the C14 phase is elastically unstable near 5 GPa but dynamically stable and brittle. The system shows negligible shear and compression resistance near these pressures but exhibits ductility at other pressure ranges. These findings provide new insights into the pressure-dependent properties of YFe₂, offering guidance for its potential applications under varying pressure conditions.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417088"},"PeriodicalIF":2.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526891","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}

{"title":"Facile synthesis of rGO-Ag and rGO-Au nanocomposites and their applications in biosensors and enhanced photocatalytic properties","authors":"P. Rajkumar ,&nbsp;V. Velmurugan ,&nbsp;R. Kumutha ,&nbsp;J. Jayaprakash ,&nbsp;A. Raja ,&nbsp;Misook Kang ,&nbsp;Nouf H. Alotaibi","doi":"10.1016/j.physb.2025.417081","DOIUrl":"10.1016/j.physb.2025.417081","url":null,"abstract":"<div><div>Developing nanocatalysts with high sensitivity for the electrochemical detection of p-nitrophenol remains a challenge due to the limited electrochemical reactivity of organic compounds. In this study, reduced graphene oxide-silver (rGO-Ag) and reduced graphene oxide-gold (rGO-Au) nanocomposites were synthesized via a hydrothermal approach. Cyclic voltammetry revealed that both nanocomposites exhibited superior electrochemical sensing capabilities for p-nitrophenol, showing significantly higher currents compared to bare rGO. Additionally, the Au-rGO nanocomposite demonstrated exceptional photocatalytic efficiency, achieving 92.59 % degradation of tetracycline markedly outperforming both bare rGO and Ag-rGO. Recycling and scavenging tests confirmed the stability of the Au-rGO catalyst and identified the major active radicals involved in the degradation process. These findings highlight the bifunctional nature of the developed nanocomposites, showcasing their potential for applications in electrochemical sensing and photocatalysis.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417081"},"PeriodicalIF":2.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519463","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}

{"title":"Atomistic simulation into Cu-Al explosive welding joint formation mechanisms and deformation characteristics","authors":"Van-Thuc Nguyen ,&nbsp;Vo Thi Thu Nhu ,&nbsp;Xuan-Tien Vo ,&nbsp;Hoang Van Huong","doi":"10.1016/j.physb.2025.417084","DOIUrl":"10.1016/j.physb.2025.417084","url":null,"abstract":"<div><div>This study investigates the formation mechanisms and deformation behaviors of Cu-Al explosive welding joints using molecular dynamics (MD) simulation. The study evaluates the effects of impact speed, impact depth, impact angle, and ultrasonic vibration on the deformation behaviors and dislocation distributions of the Cu-Al explosive weld joint. During the tensile test process, the stress distribution can be classified into three zones: the low-stress zone of the Al plate, the high-stress zone of the weld joint, and the medium-stress zone of the Cu plate. Weld joint strength can be considerably increased by modifying the impact angle and applying vibration-assisted movement. It is noteworthy that strain, stress, dislocation density, crystalline structure, and UTS value are all increased by vibration during the explosive welding process due to the improvement of strain-hardening and diffusion mechanisms. The diffusion mechanism in explosive welding refers to the rapid diffusion of molten metals under high pressure.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417084"},"PeriodicalIF":2.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519466","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}

{"title":"Impact of Bi2O3 on the optical, structural, thermal, and nuclear radiation shielding properties of lead zinc borate glass","authors":"Usman Iliyasu ,&nbsp;Mohamad Syazwan Mohd Sanusi ,&nbsp;Nor Ezzaty Ahmad ,&nbsp;M.S. Al-Buriahi ,&nbsp;Hammam Abdurabu Thabit ,&nbsp;Abubakar A. Sifawa","doi":"10.1016/j.physb.2025.417076","DOIUrl":"10.1016/j.physb.2025.417076","url":null,"abstract":"<div><div>The influence of Bi₂O₃ substitution for B₂O₃ on the structural, optical, thermal, and radiation shielding characteristics of (75-<em>x</em>)B₂O₃-20ZnO-5Pb₃O₄-<em>x</em>Bi₂O₃ glass, where <em>x</em> = 5, 10, 15, 20 mol%, was synthesized via melt-quenching. Various material characterization techniques revealed amorphous properties, increased optical density with disordered structure, lowering glass thermal resistance as Bi₂O₃ concentrations increased in the glass structure. The linear and mass attenuation coefficient obtained experimentally, Geant4, and Phy-X/PSD showed a good agreement, increasing from 3.97 to 7.137 cm⁻¹ and from 0.953 to 1.357 cm²/g at 0.15 MeV, when 5 and 20 mol% Bi₂O₃ was added. At glass thickness of 0.5 cm, the Radiation Protection Efficiency (RPE) of the samples containing 5 and 20 mol% Bi₂O₃ was 86.21 % and 97.15 %, at an energy of 0.15 MeV and increased to 99.99 % and 100 % for 2 cm. These results suggest the synthesized glasses are promising candidates for radiation shielding applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417076"},"PeriodicalIF":2.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519570","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}

{"title":"A comprehensive first-principles investigation of the structure, electronic, magnetic and optical properties of orthorhombic CrO2 at 14 GPa","authors":"Sarajit Biswas","doi":"10.1016/j.physb.2025.417082","DOIUrl":"10.1016/j.physb.2025.417082","url":null,"abstract":"<div><div>The structure, electronic, magnetic and optical properties of orthorhombic CrO₂ (o-CrO₂) at 14 GPa are extensively investigated from the first-principles calculations. It is revealed that the Cr-O distances and &lt;O-Cr-O angles in o-CrO₂ decrease compared to rutile CrO₂ (r-CrO₂), resulting in structural distortion in the CrO₆ octahedra. The system is half-metallic in both GGA and GGA + U (U is the Coulomb interaction) calculations with metallic/insulating up/down spin channel. The partial filling and delocalization of electrons in the Cr-3d_x²_{- y}² and O-2p_x/y state near the Fermi level results in the metallic behaviour of o-CrO₂ for the up spin channel. The ground state energy calculations confirm that ferromagnetism is stabilized in o-CrO₂, with the strength of ferromagnetism enhanced upon the application of U = 3 eV. The cooperative effect of p-d hybridization and Cr-O antiferromagnetic coupling results in the ferromagnetism in o-CrO₂. The Curie temperature (T_c) of o-CrO₂ reduces by 166 K compared to r-CrO₂ and T_c reaches towards the room temperature for U = 3 eV. Several peaks are observed both for the real [<span><math><mrow><msub><mi>ε</mi><mn>1</mn></msub><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span>] and imaginary [<span><math><mrow><msub><mi>ε</mi><mn>2</mn></msub><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span>] parts of the dielectric function, resulting in anisotropy in the structure. The anisotropy in the structure reduces upon the application of U = 3 eV. The net electron loss function <span><math><mrow><mi>L</mi><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span> is augmented upon the application of U, resulting in the reduction of conductivity of o-CrO₂. More interestingly, the plasmon frequencies corresponding to the x, y and z components of L(<span><math><mrow><mi>ω</mi></mrow></math></span>) decrease upon the application of U.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417082"},"PeriodicalIF":2.8,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143508635","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}

{"title":"Thickness modulated optical and bandgap properties at visible frequencies of GeSe thin films","authors":"Yujun Shi ,&nbsp;Min Yuan ,&nbsp;Mingyang Wei ,&nbsp;Yueming Wang ,&nbsp;Mingyang Qin ,&nbsp;Zhongxu Wei ,&nbsp;Yue Chen ,&nbsp;Jie Lian","doi":"10.1016/j.physb.2025.417085","DOIUrl":"10.1016/j.physb.2025.417085","url":null,"abstract":"<div><div>GeSe holds significant potential for solar cell and spectral absorber applications due to its excellent absorption characteristics. However, the influence of thin film thickness on GeSe optical properties remains underexplored. In this study, we achieve the modulation of GeSe thin films’ optical and bandgap properties by varying their thicknesses. Non-destructive and highly accurate spectroscopic ellipsometry is employed to determine the complex optical constants, reflectivity, and bandgaps of GeSe thin films with different thicknesses. The multicolor phenomenon of GeSe adjusted by its thickness, is interpreted by the complementary color that the wavelength absorbed by the material. A negative correlation between the bandgaps and thin film thicknesses is extracted by calculating the Tauc-plot (<em>α</em>h<em>ν</em>)^1/2. This phenomenon is verified by the first-principles calculations by applying the compressive strain along the zigzag direction. Our findings provide a solid foundation for further research and practical applications for GeSe depending on thickness.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417085"},"PeriodicalIF":2.8,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519462","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}

{"title":"A broadband absorber based on W−TiO2 ellipsoidal core-shell array structure","authors":"Hao Fu,&nbsp;Fang Chen,&nbsp;Wenxing Yang","doi":"10.1016/j.physb.2025.417077","DOIUrl":"10.1016/j.physb.2025.417077","url":null,"abstract":"<div><div>In this paper, we demonstrate a new broadband perfect absorber based on an ellipsoidal core-shell array structure. The perfect absorber is formed by a core-shell nano-ellipsoid array of tungsten and titanium dioxide (<span><math><mrow><mi>W</mi><mo>/</mo><mtext>Ti</mtext><msub><mi>O</mi><mn>2</mn></msub></mrow></math></span>). Under the TM polarization, the average absorption of the designed structure reached 97.93 % from 400 nm to 1700 nm. Besides, the average absorption rate for solar radiation can reach up to 96.64 % under AM 1.5. Physical mechanisms responsible for the high -efficiency broadband absorption are elucidated of localized surface plasmon polaritons (LSPPs) on the surface of the metallic ellipsoid, and the gap plasmon resonance(GPR) resonance at the gap between adjacent shells. Besides, the effects of geometrical sizes, like the <span><math><mrow><mtext>Ti</mtext><msub><mi>O</mi><mn>2</mn></msub></mrow></math></span> shell thickness, <span><math><mrow><mi>W</mi></mrow></math></span> core radius, polarization angle, and incidence angle on the absorption line are further explored. The asymmetric elliptical spherical structure design results in more LSPPs resonance modes being excited (Such as longitudinal mode and transverse mode). The coupling of these modes enhances broadband absorption and provides more error space for the fabrication of spherical nanoparticle array structures. Furthermore, the structure shows a high thermal emissivity of 99.13 % can be achieved when the temperature reaches 1700 K. Given that <span><math><mrow><mtext>Ti</mtext><msub><mi>O</mi><mn>2</mn></msub><mo>/</mo><mi>W</mi></mrow></math></span> have melting points above 1700 K, and the proposed structure with <span><math><mrow><mtext>Ti</mtext><msub><mi>O</mi><mn>2</mn></msub></mrow></math></span> as shell provides low synthesis cost benefit and is used for various applications like solar energy conversion, photothermal conversion, and thermal radiators.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417077"},"PeriodicalIF":2.8,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143550478","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}

{"title":"Engineering of high surface defects in 2D-MoS2 nanostructures through CTAB surface functionalization for highly selective CO gas sensing","authors":"Priyanka Patel ,&nbsp;Anchal Pandey ,&nbsp;Venkataramana Bonu ,&nbsp;Kishore K. Madapu ,&nbsp;Om P. Khatri ,&nbsp;Harish C. Barshilia","doi":"10.1016/j.physb.2025.417087","DOIUrl":"10.1016/j.physb.2025.417087","url":null,"abstract":"<div><div>A highly selective chemoresistive CO gas sensor is developed based on the ammonium surfactant functionalized hierarchical microspheres of 2D-MoS₂ (C-MoS₂) nanosheets. The samples were synthesized via a facile one-step hydrothermal process. The C-MoS₂ was annealed at 400 °C to prepare the CA-MoS₂. As a result, high surface area, enhanced defects, and reduced high-energy binding sites were formed in the CA-MoS₂. Detailed analysis revealed the presence of tensile strain, breakage of the lamellae, and point defects in CA-MoS₂. These conditions facilitated a fast exothermic reaction between CO gas and CA-MoS₂ following the Langmuir-Hinshelwood mechanism. The developed gas sensors are exposed to CO, NO₂, NH₃, and H₂ gases in a temperature range of 150–300 °C. The optimized CA-MoS₂ showed high selectivity and sensitivity of 4.1 % towards 80 ppm of CO at 250 °C. Good cyclic reproducibility and stability over five weeks are also observed for the sensor.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417087"},"PeriodicalIF":2.8,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519467","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}

{"title":"Oleic acid-ligated Co0.7 doped Ca0.3Fe2O4 nanoparticles: A synergistic approach for enhanced wastewater purification and magnetic hyperthermia applications","authors":"P. Rosaiah ,&nbsp;Charan Kuchi ,&nbsp;Radhalayam Dhanalakshmi ,&nbsp;Kilari Naveen Kumar ,&nbsp;Masoom Raza Siddiqui ,&nbsp;Guru Prakash Nunna ,&nbsp;Tae Jo Ko","doi":"10.1016/j.physb.2025.417079","DOIUrl":"10.1016/j.physb.2025.417079","url":null,"abstract":"<div><div>Magnetic nanoparticles have garnered considerable interest due to their multifunctional capabilities in various applications. This study focuses on the synthesis of oleic acid-anchored Co_0.7Ca_0.3Fe₂O₄ spinel nanoferrites, which were synthesized by the thermal decomposition of metal acetylacetonates in octadecene using oleic acid and oleylamine as surfactants. These nanoparticles exhibit a well-crystallized structures, narrow size distribution, and biocompatibility. The photocatalytic properties of the nanoparticles were evaluated through the degradation of the anionic Orange II and the cationic methylene blue (MB) dyes under UV light. Significant degradation efficiencies were observed; Orange II showed 92.4 % degradation within 60 min, whereas MB achieved 89.8 % over 300 min. Additionally, the specific absorption rate (SAR) of the magnetic fluids was determined via adiabatic calorimetry under varying magnetic fields and concentrations, revealing a maximum SAR of 418 W/g at a concentration of 3 mg/mL and a magnetic field of 475 Oe.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417079"},"PeriodicalIF":2.8,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143527026","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}