Physica B-condensed Matter最新文献

{"title":"Synthesis and physical characterization of ZnW1-xInxO4 nanostructures for hydrogen production","authors":"Zein K. Heiba ,&nbsp;M.M. Ghannam ,&nbsp;Mohamed Bakr Mohamed ,&nbsp;Hassan Elshimy ,&nbsp;Ali Badawi","doi":"10.1016/j.physb.2025.417111","DOIUrl":"10.1016/j.physb.2025.417111","url":null,"abstract":"<div><div>ZnW_1-xIn_xO₄ (x = 0, 0.02, 0.05, 0.07, 0.1) samples were synthesized utilizing the hydrothermal procedure. Synchrotron x-ray diffraction patterns were analyzed applying Rietveld refinement methodology to find out the variation in unit cell parameters, crystallite dimension, atomic positional coordinates, and occupancy values upon doping with different In-concentration (x). Upon doping with In, analysis manifested that both Ni- and W-octahedrons exhibited increased distortion that would engender a polarization moment. Analysis of the measured Raman spectrum confirmed the distortion occurred in the WO₆ octahedra by In-doping, where the vibrational modes were shifted or split. The chemical composition and the oxidation states of elements present were investigated using XPS and EDS analyses. The <em>E</em>_g values of the ZnW_1-xIn_xO₄ samples are 3.93, 3.9, 3.93, 3.94, and 4.04 eV for x = 0, 0.02, 0.05, 0.07, 0.1 respectively. Photoluminescence (PL) intensity was almost completely quenched upon doping with indium which signifies optimal charge separation conducive to enhanced photocatalytic performance. The current ZnW_1-xIn_xO₄ samples were tested as effective catalysts for hydrogen production via sodium borohydride (NaBH₄) hydrolysis and methanolysis. Samples with indium content 7% or 5% demonstrated the highest generation rates of 6332 mL min^-1g^-1 for methanol and 385 mL min^-1g^-1 for water, respectively. The activation energy (<em>E</em>_a) of the hydrolysis of NaBH₄ over ZnW_0.95In_0.05O₄ as a catalyst was determined. The hydrogen production rate increased with increasing temperature. The activated energy was calculated to be 54.87 kJ/mol.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417111"},"PeriodicalIF":2.8,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143601520","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":"Electronic and magnetic properties of freestanding 3d transition metal-doped χ3 borophene: A density functional theory study","authors":"Efraem C. Larenio,&nbsp;Ellaine Rose A. Beronio,&nbsp;Alexandra B. Santos-Putungan","doi":"10.1016/j.physb.2025.417042","DOIUrl":"10.1016/j.physb.2025.417042","url":null,"abstract":"<div><div>The emergence of borophene and its polymorphic phases has opened new possibilities in advanced technologies. Recent experimental studies have demonstrated the potential to synthesize freestanding <span><math><msub><mrow><mi>β</mi></mrow><mrow><mn>12</mn></mrow></msub></math></span> and <span><math><msub><mrow><mi>χ</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> phases through methods such as mechanical and liquid phase exfoliation. In this work, we focus on the <span><math><msub><mrow><mi>χ</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> phase of borophene. Using first-principles calculations, we investigated the properties of <span><math><msub><mrow><mi>χ</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> borophene monolayers doped with 3<em>d</em> transition metals, namely Cr, Mn, Fe, Co, and Ni. The transition metal (TM) atoms were found to integrate well into the <span><math><msub><mrow><mi>χ</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> structure, with variations in electronic and magnetic properties depending on the type of impurity atom and its geometric position within the lattice. Cr and Mn doping produced the highest magnetization levels—2.83 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> and 3.13 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span>, respectively. Notably, the material retained its metallic character even at high concentrations of Cr and Mn atoms. Furthermore, the observed long-range interactions between the impurity atoms in the doubly-doped structures suggest the potential for indirect magnetic spin coupling. These findings offer valuable insights into the properties of 3<em>d</em> TM-doped freestanding <span><math><msub><mrow><mi>χ</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> borophene, highlighting its potential for applications in spintronics, magnetic storage devices, and other advanced nanotechnologies.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417042"},"PeriodicalIF":2.8,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143591684","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":"Improved electrical, UV detection and emission properties of Zn1-xCuxO nano structured thin films for optoelectronics applications","authors":"Ziaul Raza Khan ,&nbsp;M. Bouzidi ,&nbsp;Mansour Mohamed ,&nbsp;Siddhartha","doi":"10.1016/j.physb.2025.417110","DOIUrl":"10.1016/j.physb.2025.417110","url":null,"abstract":"<div><div>ZnO oxide is biocompatible and chemically stable material among metal oxides. Zn_1-xCu_xO thin films have been grown with x = 0.0, 1.0, 2.0 and 3.0 wt% Cu doping through spin coater technique. Films physical properties such as structural, morphology and optical properties are examined via various characterization techniques. X-ray diffractograms of specimen exhibits clear and intense peak at 2θ angle ∼34.5°, refers the hexagonal wurtzite phase. Films vibrational modes are identified using Raman spectroscopy that is centered at 500 and 1050 cm⁻¹ corresponds to pure hexagonal wurtzite phase of ZnO. Pure ZnO film showed high transmittance∼90 %, after introduction of Cu in ZnO matrix, it become reduced. The room temperature photoluminescence spectra is shown near band edge emission peak along with broad visible emission. Films electrical properties and UV Photoresponse shows the significant improvement upon Cu doping in ZnO lattice. Therefore, Cu incorporated ZnO thin films demonstrates high potentiality towards the optoelectronics applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417110"},"PeriodicalIF":2.8,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549587","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":"Exploring pressure-driven semiconducting to metallic phase transition in lead-free InGeX3 (X=F, Cl) perovskites with tunable optoelectronic and mechanical properties via DFT","authors":"Md Mehedi Hasan ,&nbsp;Md Amran Sarker ,&nbsp;Md Rabbi Talukder ,&nbsp;Moshina Binte Mansur ,&nbsp;Md Rasidul Islam ,&nbsp;Sohail Ahmad","doi":"10.1016/j.physb.2025.417083","DOIUrl":"10.1016/j.physb.2025.417083","url":null,"abstract":"<div><div>Throughout this investigation, the pressure-driven structural, electronic, optical, and mechanical characteristics of Ge-based lead-free InGeX₃ (X = F, Cl) perovskites are inspected. To thoroughly examine these properties under pressure ranging from 0 to 24 GPa for InGeF₃ and 0–6 GPa for InGeCl₃, where density functional theory (DFT) calculations are performed operating the CASTEP module. Under increasing pressure, the lattice parameter and volumes of unit cells decline, while both compounds reveal thermodynamic stability via formation energy. The band gap of InGeCl₃ indicates a direct band gap (R–R) semiconductor of 0.879 eV, whether InGeF₃ has an indirect band (R–M) semiconductor of 1.449 eV at ambient pressure utilizing PBE functional. The recalculated band gap for InGeF₃ and InGeCl₃ are 2.183 eV, and 1.624 eV, respectively utilizing HSE06 functional. Their semiconducting nature changes to a metal with increased pressure. TDOS &amp; PDOS are estimated to understand the origin of the band gap and pressure-induced charge density mapping investigates the bonding characteristics. Under various hydrostatic pressures, the optical properties, among which are the dielectric function, reflectivity, conductivity, refractive index, and absorption coefficient, are calculated and analyzed. These compounds absorb strongly in the UV spectrum, making them ideal for sterilizing surgical instruments, and also absorb well in the visible region, aligning with higher photoconductivity. Besides, their high R values in the high-energy range make them excellent for UV-blocking coatings. However, both compounds have enhanced optoelectronic properties under hydrostatic pressure. Moreover, these perovskites are discovered to remain stable, and ductile within pressure as well as enhanced mechanical characteristics through the elastic constants. Thus, these applicants are highly suitable for solar cells and various optoelectronic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417083"},"PeriodicalIF":2.8,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549896","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":"Continuous two spin reorientation transitions and spin flips along the b-axis in Er0.6Gd0.4FeO3 single crystal","authors":"Haixu Wang ,&nbsp;Qixin Li ,&nbsp;Liangbi Su ,&nbsp;Huamin Kou ,&nbsp;A.M. Kalashnikova ,&nbsp;Anhua Wu","doi":"10.1016/j.physb.2025.417109","DOIUrl":"10.1016/j.physb.2025.417109","url":null,"abstract":"<div><div>Rare-earth orthoferrites have attracted widespread attention in recent years due to their rich physical properties. In this study, high-quality Er₀.₆Gd₀.₄FeO₃ (EGFO64) single crystals were grown using the optical floating zone method, and their magnetic properties were investigated. A novel secondary spin reorientation transition is reported, which occurs from Γ₄(G_xA_yF_z) to Γ₃(C_xF_yA_z) and back to Γ₄(G_xA_yF_z), exhibiting a significant nonzero spontaneous magnetization along the b-axis. This phenomenon is rare in most RFeO₃ compounds. Additionally, an incomplete spin flip with magnetic field dependence was observed along the b-axis, which can be attributed to the changes in the arrangement of Er³⁺, Gd³⁺, and Fe³⁺ ions. Furthermore, the results of the spin reorientation transition under different magnetic fields indicate that the magnetic field can control the anisotropic interactions between the R³⁺ and Fe³⁺ ions. These characteristics of the EGFO64 single crystal contribute to the understanding of the influence of rare-earth doping on the magnetic structure and physical phenomena in RFeO₃, and the crystal shows great potential for applications in magnetization switching, ultrafast magneto-optical recording, and other related fields.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417109"},"PeriodicalIF":2.8,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549585","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":"Exploring the structural, electronic, mechanical and optical behavior of two phases of topological superconductor candidate Au2Pb by first-principles calculations","authors":"Maliha Tabassum,&nbsp;Suptajoy Barua,&nbsp;Md. Thouhidur Rashid,&nbsp;Ishtiaque M. Syed","doi":"10.1016/j.physb.2025.417112","DOIUrl":"10.1016/j.physb.2025.417112","url":null,"abstract":"<div><div>A vital initial step towards comprehending quantum materials with topologically non-trivial order parameters is to study superconductivity in Dirac materials. In this work, we thoroughly analyzed the elastic, electronic, and optical characteristics of two phases (cubic Laves phase and orthorhombic phase) of topological superconductor candidate Au₂Pb by using density functional theory. High-temperature cubic Au₂Pb has an electronic band structure with a Dirac cone that gaps as it transforms structurally into a low-temperature superconducting orthorhombic phase. Au₂Pb is a mechanically stable, ductile, highly machinable, and very soft material according to the analyses of calculated elastic properties. An extremely low Debye temperature value indicates that Au₂Pb is a very soft substance and supports the idea that its bonding strengths are weak. The material also shows anisotropic optical characteristics in the orthorhombic phase. Au₂Pb has extremely dispersive bands that extend above the Fermi level, which exhibits its metallic characteristics. Au₂Pb has high, nonselective reflectivity over a broad spectral spectrum. The substance has enormous potential to be used as a powerful UV reflector. Applications based on optoelectronic devices can make use of all these optical properties.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417112"},"PeriodicalIF":2.8,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143579502","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":"Neutron diffraction and critical behavior study on (Mn, Co)2Sn single crystals","authors":"Shaohua Fan ,&nbsp;Baochun Wu ,&nbsp;Xiaobai Ma ,&nbsp;Jianxiang Gao ,&nbsp;Zhimeng Liu ,&nbsp;Wenyun Yang ,&nbsp;Zhongchong Lin ,&nbsp;Yanli Li ,&nbsp;Zhaochu Luo ,&nbsp;Changsheng Wang ,&nbsp;Shunquan Liu ,&nbsp;Dongfeng Chen ,&nbsp;Jinbo Yang ,&nbsp;Honglin Du","doi":"10.1016/j.physb.2025.417113","DOIUrl":"10.1016/j.physb.2025.417113","url":null,"abstract":"<div><div>In this study, the structure and exchange interaction of Ni₂In type (<em>P</em>6₃/<em>mmc</em>) (Mn, Co)₂Sn single crystals were investigated using neutron diffraction, bulk magnetization, and the first-principle calculation. In Mn_1.8Co_0.2Sn, Co occupies only the 2<em>d</em> site and the magnetic cell is doubled along the <em>c</em> axis below <em>T</em>_t. Although the <em>M</em>_s, <em>T</em>_c, <em>T</em>_t, -Δ<em>S</em>_<em>M</em>^max, and RCP of Mn_1.8Co_0.2Sn are lower than that of Mn₂Sn, Mn_1.8Co_0.2Sn enhances the magnetocrystalline anisotropy and coercivity. The critical exponents and <em>T</em>_c were determined (<em>β</em> = 0.417, <em>γ</em> = 1.189, <em>δ</em> = 3.852, <em>T</em>_c = 232 K for Mn₂Sn. <em>β</em> = 0.532, <em>γ</em> = 1.387, <em>δ</em> = 3.607, <em>T</em>_c = 130 K for Mn_1.8Co_0.2Sn). The critical behaviors indicate that Co doping improves the spin dimensionality and enlarges the range of spin interactions. The results of first-principle calculations show that there is a strong positive exchange interaction between the 3<em>d</em> electrons of Mn1 and Co.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417113"},"PeriodicalIF":2.8,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549586","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":"Incoherent second-harmonic generation by NaNbO3 nanocrystals with sizes from ≈ 60 nm to ≈ 100 nm","authors":"Manoel L. da Silva-Neto ,&nbsp;Renato Barbosa-Silva ,&nbsp;Tasso O. Sales ,&nbsp;Jefferson F. Silva ,&nbsp;Carlos Jacinto ,&nbsp;Cid B. de Araújo","doi":"10.1016/j.physb.2025.417105","DOIUrl":"10.1016/j.physb.2025.417105","url":null,"abstract":"<div><div>The second-order nonlinearity of sodium niobate (NaNbO₃) nanocrystals (NCs) was investigated as a function of their size. NCs with average dimensions from <span><math><mrow><mo>≈</mo></mrow></math></span> 60 nm to <span><math><mrow><mo>≈</mo></mrow></math></span> 100 nm were synthesized by the Pechini's method, and the studies were carried out by using the hyper-Rayleigh scattering technique to investigate the efficiency of incoherent second harmonic generation. A Nd:YAG laser (1064 nm, 7 ns, 10 Hz) was the excitation source which generated emission centered at 532 nm. The measured nonlinear (NL) optical coefficient, <span><math><mrow><mi>d</mi></mrow></math></span>, proportional to the first order hyperpolarizability, increases with decreasing the average particle size, ranging from 3.2 p.m./V to 4.7 pm/V. The results corroborate the previous reports that indicated NaNbO₃ NCs as highly promising for bioimaging microscopy and confirm their large potential for devices based on NL optical phenomena.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417105"},"PeriodicalIF":2.8,"publicationDate":"2025-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143609728","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":"Discovery of a new soft metallic monolayer BPt2","authors":"Ceren Tayran ,&nbsp;Yelda Kadioglu","doi":"10.1016/j.physb.2025.417052","DOIUrl":"10.1016/j.physb.2025.417052","url":null,"abstract":"<div><div>We predict a new nonmagnetic monolayer BPt₂, a structural analog of two-dimensional MoS₂. This material exhibits a soft and elastic nature, with a Young’s modulus of 12.3 N/m, making it suitable for flexible and wearable electronics. BPt₂ monolayer is a robust metal that retains its metallicity even under many external factors such as strain, surface termination, and foreign atom adsorption. Due to the robust metallic nature, it prompted our investigation into BPt₂’s potential as an electrode material for next-generation metal ion batteries. Li, Na, Ca and Mg atoms could steadily adsorb onto the BPt₂ monolayer and storage capacity is comparable to the literature while diffusion barrier energies (31 meV for Mg, 48 meV for Ca, 70 meV for Na, 91 meV for Li) much lower than those of most high-capacity 2D materials. Apart from the industrial applications, it is also important from the physical and chemical perspective as a newly discovered monolayer introduced to the literature.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417052"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549589","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":"Ab-initio computations of zirconium-doped barium sulfide’s induced ferromagnetism for spintronics applications","authors":"Abdelhamid Amahouch ,&nbsp;Nadia Mediane ,&nbsp;Rachid Ahl Laamara ,&nbsp;Lalla Btissam Drissi","doi":"10.1016/j.physb.2025.417073","DOIUrl":"10.1016/j.physb.2025.417073","url":null,"abstract":"<div><div>In this paper, within the framework of density functional theory (DFT), both with and without the Hubbard correction (U) and the spin–orbit coupling (SOC) effect, the changes in the electronic and magnetic characteristics of BaS brought by Zr doping at different concentrations ( from 3% to 8%) are examined. All computations show half-metallic ferromagnetic behavior with 100% polarization, with the exception of the GGA+SOC case, which results in metallic behavior. The ferromagnetic interaction in the material is caused by double exchange coupling. Our findings further show that the typical DFT description is greatly enhanced by the correction, both with the U-term alone and with SOC combined with the U correction. Lastly, Curie’s temperatures, which rise to 505 K, 690 K, and 770 K for GGA+U+SOC, GGA, and GGA+U, respectively, are higher than the room temperature, indicating the potential of Zr doped BaS for the future of spintronic industry.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417073"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549593","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}