Solid State Communications最新文献

{"title":"Maximum transition temperatures for alloy groups and in BCS theory","authors":"X.H. Zheng ,&nbsp;J.X. Zheng","doi":"10.1016/j.ssc.2025.116105","DOIUrl":"10.1016/j.ssc.2025.116105","url":null,"abstract":"<div><div>The mythical 40 K limit from the McMillan formula is for an alloy group hosting V<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Si. It is not an overall limit in the BCS theory. An improved formula gives <span><math><mrow><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub><mo>≤</mo><mn>0</mn><mo>.</mo><mn>16</mn><mspace></mspace><mi>Θ</mi></mrow></math></span> for alloy groups with Debye temperature <span><math><mi>Θ</mi></math></span>, 72 K for the nickel-based group and 400 K in the BCS theory. Accordingly, the carbon-based group is the only fitting candidate under active investigation to host a room-temperature superconductor under ambient pressure.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116105"},"PeriodicalIF":2.4,"publicationDate":"2025-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144865811","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":"DFT analysis of rare-earth double perovskite oxides KXSn2O6 (X = Pr, Nd)","authors":"Nasir Rahman ,&nbsp;Amir Ullah ,&nbsp;Ahmed Azzouz-Rached ,&nbsp;Mudasser Husain ,&nbsp;M.D. Alshahrani ,&nbsp;Amani H. Alfaifi ,&nbsp;Khamael M. Abualnaja ,&nbsp;Wafa Mohammed Almalki ,&nbsp;Eman Almutib ,&nbsp;Muawya Elhadi ,&nbsp;Vineet Tirth ,&nbsp;Abid Ali Khan ,&nbsp;Muhammad Imran Saleem","doi":"10.1016/j.ssc.2025.116110","DOIUrl":"10.1016/j.ssc.2025.116110","url":null,"abstract":"<div><div>In this study, we employ density functional theory (DFT) to investigate the structural, electronic, optical, elastic, magnetic, and thermal properties of rare-earth-based double perovskite oxides KXSn₂O₆ (X = Pr, Nd). Both compounds crystallize in the cubic Fm3 <span><math><mrow><mover><mrow><mo>̅</mo><mi>m</mi></mrow><mo>‾</mo></mover></mrow></math></span> space group, with optimized lattice constants of 8.243 Å (KPrSn₂O₆) and 8.215 Å (KNdSn₂O₆). Their structure comprises corner-sharing SnO₆ octahedra and A-site Pr/Nd ions forming mixed ionic-covalent bonds. Negative formation energy, phonon dispersion, and the Birch–Murnaghan equation of state confirm structural stability. Electronic band structures using the mBJ potential show spin-polarized indirect semiconducting gaps of 2.095 eV (Pr) and 2.374 eV (Nd) in the spin-down channel. The valence band is dominated by O-2p states, while conduction bands involve Sn-5p/5d and Pr/Nd-4f orbitals, suggesting optoelectronic and spintronic utility. Strong UV absorption begins at 2.2–2.5 eV, with absorption peaks in the range of 6 eV–13 eV KPrSn₂O₆ exhibits higher optical constants (<em>n</em> ≈ 6.6, R ≈ 68 %) than KNdSn₂O₆ (<em>n</em> ≈ 1.9, R ≈ 45 %). Elastic constants validate mechanical stability, with Young's moduli of 280 GPa (Pr) and 270 GPa (Nd), and Pugh's ratios indicating ductility. Magnetic analysis reveals total moments of 2.00 μB (Pr) and 2.99 μB (Nd), mainly from rare-earth 4f-electrons. Thermal assessments show Debye temperatures of 581 K (Pr) and 567 K (Nd), indicating strong lattice stiffness and high melting points. These findings highlight KXSn₂O₆ as a promising multifunctional candidate for UV optoelectronics, spintronics, and high-temperature electronics.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116110"},"PeriodicalIF":2.4,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144860595","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":"Study of mechanical, optical, electrical and structural properties of magnesium-based double perovskites Mg2XH6 (X= V, Cr) for hydrogen storage applications using DFT","authors":"Rachid Oualaid ,&nbsp;Youssef El bid ,&nbsp;Najib El Biaze ,&nbsp;Rachid Markazi ,&nbsp;Khadija El-moudenib ,&nbsp;Mohamed Bouzelmad ,&nbsp;Abdeljabar Aboulkassim","doi":"10.1016/j.ssc.2025.116102","DOIUrl":"10.1016/j.ssc.2025.116102","url":null,"abstract":"&lt;div&gt;&lt;div&gt;A first-principles study was conducted to explore advanced hydrogen storage materials by systematically investigating the mechanical, electronic, optical, and thermodynamic properties of &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Mg&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;mi&gt;X&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; (X = V, Cr). These latters are investigated using the CASTEP software in which the calculus are based on the approximations GGA-PBE and HSE06 hybrid functional. Both hydrides exhibit thermodynamic, mechanical and dynamic stability, as confirmed by their negative formation enthalpies, Born mechanical stability criteria, phonon dispersion curves, and thermodynamic properties analysis. Our first-principles calculations reveal that &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Mg&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; has a larger lattice constant (6.75 Å) compared to &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Mg&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;mtext&gt;Cr&lt;/mtext&gt;&lt;msub&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; (6.60 Å). Electronic structure analysis reveals a zero-band gap, indicating metallic behavior. Optical properties analysis reveals that both hydrides exhibit a strong response in the ultraviolet region. Furthermore, both compounds exhibit high hydrogen storage capacities, with gravimetric capacities (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;mtext&gt;wt&lt;/mtext&gt;&lt;/msub&gt;&lt;mo&gt;%&lt;/mo&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) of 5.73 wt% for &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Mg&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and 5.67 wt% for &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Mg&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;mtext&gt;Cr&lt;/mtext&gt;&lt;msub&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;. The formation enthalpies are (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mo&gt;Δ&lt;/mo&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;/mrow&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; = −2.48 eV/atom) for &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Mg&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mo&gt;Δ&lt;/mo&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;/mrow&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;/msub&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;-2.40 eV/atom) for &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Mg&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;mtext&gt;Cr&lt;/mtext&gt;&lt;msub&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;. According to thermodynamic analysis, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Mg&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;mtext&gt;Cr&lt;/mtext&gt;&lt;msub&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; has a lower desorption temperature (590.51 K) than &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Mg&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; (610.25 K).&lt;/div&gt;&lt;div&gt;In our study of the double perovskite hydride of &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Mg&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;mi&gt;X&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; (X = V, Cr), we show that these latters are promising candidates for hydrogen storage and fuel cell applications, due to their favorable hydrogen storage capacity, excellent stability and also their ","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116102"},"PeriodicalIF":2.4,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144885776","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":"First-principles study of CO adsorption using metal-doped single vacancy defective graphene","authors":"Yuanye Tian,&nbsp;Yuhang Ding,&nbsp;Liuxu Zhao,&nbsp;Chunlei Kou,&nbsp;Miao Zhang,&nbsp;Lili Gao","doi":"10.1016/j.ssc.2025.116108","DOIUrl":"10.1016/j.ssc.2025.116108","url":null,"abstract":"<div><div>In this study, we investigate the adsorption behavior of CO molecules on pristine graphene, single vacancy defective graphene, and metal-doped single vacancy defective graphene using first-principles calculations based on density functional theory. By comparing the adsorption energy, adsorption distance, charge transfer, charge density differences, band structure, density of states, and work function of CO molecules on different substrates, we demonstrate that single vacancy defective moderately enhance CO adsorption on graphene compared to pristine graphene. Doping single vacancy defective graphene with metal atoms significantly improves the adsorption energy, increases charge transfer, and reduces the adsorption distance between the substrate and CO. Notably, transition metals Mn and Ni exhibit the strongest interaction with CO gas when doped into single vacancy defective graphene, and Mn-SVG and Ni-SVG are suitable for CO detection in controlled environments, which demonstrating their potential as CO gas sensor materials. This study not only offers critical insights for developing CO gas sensor materials but also suggests a novel strategy for designing other polar gas sensors.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116108"},"PeriodicalIF":2.4,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144865810","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 evaluation of nonlinear optical materials: Synthesis, growth, spectral, photoluminescence, LDT, photoconductivity, thermal, antibacterial and second harmonic generation analysis","authors":"M. Mohanraj,&nbsp;M. Parthasarathy","doi":"10.1016/j.ssc.2025.116113","DOIUrl":"10.1016/j.ssc.2025.116113","url":null,"abstract":"<div><div>The low-temperature solution technique is an effective method for growing high-quality single crystals, such as Bis(D-phenylglycinium) sulfate monohydrate. This exceptional compound unequivocally crystallises within the monoclinic space group P2₁, as demonstrated by X-ray diffraction analysis. FT-IR and FT-Raman spectroscopy confirmed the presence of various functional groups and their corresponding vibrational modes. FT-NMR analyses verified the presence of hydrogen and carbon atoms in the synthesised material. The optical properties of the compound were characterised by the UV–Visible absorption spectrum, which revealed a cut-off wavelength of 230 nm and indicated a bandgap of 5.4 eV, suggesting superior optical quality for potential applications. The material's low Urbach energy implies minimal impurities, while photoluminescence testing revealed an extraordinary violet emission, a characteristic that underscores its suitability for NLO applications. HR-SEM and EDAX provided insightful images, illuminating the sample's surface structure, intricate morphology, and precise elemental composition with remarkable clarity and resolution. With an impressive laser damage threshold of 10.7 GW/cm², this material exhibits a notable resilience compared to its counterparts. Thermogravimetric analysis revealed a melting point of 273 °C, indicating commendable thermal stability. Investigations into the photoconductivity of the material revealed its positive photoconductive behaviour, a crucial trait for advanced applications. Remarkably, this compound has demonstrated significant antibacterial efficacy against gram-negative bacteria, and its SHG efficiency measured at 1.3 times that of the standard KDP, accentuates its promising potential in the fields of photonics and pharmaceutical chemistry.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116113"},"PeriodicalIF":2.4,"publicationDate":"2025-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144878683","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 thermoelectric properties of oriented and non-stoichiometric AgSnTe2 thin film","authors":"Arslan Ashfaq ,&nbsp;M.Yasir Ali ,&nbsp;Adnan Ali ,&nbsp;Khalid Mahmood ,&nbsp;Shaimaa A.M. Abdelmohsen ,&nbsp;Meznah M. Alanazi ,&nbsp;Lana M. Sulayem ,&nbsp;Ahmed H. Ragab","doi":"10.1016/j.ssc.2025.116116","DOIUrl":"10.1016/j.ssc.2025.116116","url":null,"abstract":"<div><div>This work studies the thermoelectric behavior of oriented, non-stoichiometric AgSnTe₂ thin films, focusing on how post-annealing influences their structural and electrical characteristics. Deviations from stoichiometry introduce a higher density of intrinsic point defects and facilitate the emergence of secondary phases, both of which play a critical role in charge carrier dynamics. Post-annealing significantly enhances electrical conductivity by improving grain connectivity and introducing additional charge transport pathways. Thermal treatment at 673 K leads to a pronounced rise in the Seebeck coefficient, increasing from 47.9 μV/K in the as-deposited state to 97.3 μV/K. This improvement is attributed to a combination of factors, including the creation of energy-filtering grain boundaries, the presence of defect-induced localized states, and improved crystallinity. At 450 K, the post-annealed films exhibit a maximum thermoelectric power factor of 26.8 μW cm⁻¹ K⁻², reflecting a favorable balance between electrical conductivity and thermopower. Structural analysis via XRD and SEM confirms the formation of Ag₂Te secondary phases and grain boundaries through post-annealing, which collectively contribute to enhanced carrier mobility and energy filtering. These findings demonstrate that controlled post-annealing not only tailors the microstructure but also optimizes the carrier transport mechanisms in AgSnTe₂ thin films, highlighting their promise for mid-temperature thermoelectric energy conversion applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116116"},"PeriodicalIF":2.4,"publicationDate":"2025-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144858265","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":"Pressure-dependent evolution of Bi2Sr2CaCu2O8+δ: DFT insights for high-pressure superconducting applications","authors":"Abhay P. Srivastava,&nbsp;Brijesh K. Pandey","doi":"10.1016/j.ssc.2025.116112","DOIUrl":"10.1016/j.ssc.2025.116112","url":null,"abstract":"<div><div>In this study, we employ Density functional theory to explore how pressure affects various characteristics of Bi₂Sr₂CaCu₂O₈₊δ (BSCCO-2212) from 0 to 30 GPa. The equilibrium volume and bulk modulus we calculated matched observed data quite closely, which lends credence to the accuracy of our methods. As pressure increased, we observed a consistent decrease in volume, suggesting the material's lattice is remarkably resilient. The mechanical properties, including elastic constants and moduli, improved with increasing pressure and maintained stability based on the Born criteria. Interestingly, elastic anisotropy decreased somewhat, pointing towards a trend of more uniform mechanical behavior. Moreover, thermodynamic assessments showed lattice hardening, as indicated by an increasing Debye temperature, a decreasing Grüneisen parameter, and suppressed thermal expansion. Dynamical stability was confirmed through phonon dispersion calculations, which revealed no imaginary frequencies across the Brillouin zone. The agreement between theoretical and experimental results highlights DFT's ability to predict the behavior of high-Tc cuprates under these conditions. It is plausible that the adjustable properties of BSCCO-2212 could make it useful in high-field magnets, cryogenic electronics, and perhaps even other demanding superconducting contexts.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116112"},"PeriodicalIF":2.4,"publicationDate":"2025-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144865808","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":"Dominant surface barriers and marginal bulk pinning in molybdenum nitride microcrystals","authors":"M.E. Godoy Lahiton ,&nbsp;Shanmin Wang ,&nbsp;N. Haberkorn ,&nbsp;M.I. Dolz","doi":"10.1016/j.ssc.2025.116114","DOIUrl":"10.1016/j.ssc.2025.116114","url":null,"abstract":"<div><div>We report on the superconducting properties and vortex pinning in micron-sized molybdenum nitride microcrystals. These hexagonally shaped crystals, with ∼16 μm lateral size and ∼2 μm thickness, were characterized using electrical transport measurements and local magnetization measurements with Hall sensors. The results show that the samples are predominantly in the cubic γ-Mo₂N phase with <em>T</em>_<em>c</em> ≈ 5.2 K, along with a minor fraction of the hexagonal δ-MoN phase (<em>T</em>_<em>c</em> ≈ 11 K). Electrical transport measurements reveal isotropic upper critical fields (<em>H</em>_<em>c2</em>), consistent with the cubic structure, with an estimated μ₀<em>H</em>_<em>c2</em>(0) ≈ 10 T corresponding to a short coherence length (ξ) of ∼5.8 nm. Local magnetization measurements confirm the coexistence of Mo₂N and MoN phases, affecting both magnetic field screening and reversible magnetization loops. Based on magnetic hysteresis loops and considering the critical state model, we find that the irreversible magnetization is dominated by surface barriers controlling vortex entry and exit, while bulk pinning is marginal, as evidenced by the rapid decay of the critical current with increasing field. This analysis reveals that vortex entry and exit in these microcrystals are dominated by size effects and surface barriers imposed by their well-defined geometry.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116114"},"PeriodicalIF":2.4,"publicationDate":"2025-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144860687","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":"Yttrium nitride MXenes nanosheets (Yn+1Nn; n=1, 2, 3): Structural stability, electronic, and phonon properties from ab-initio calculations","authors":"Samira Sharafi ,&nbsp;Hasan Tashakori ,&nbsp;Fataneh Taghizadeh-Farahmand ,&nbsp;Marjan Kamalian","doi":"10.1016/j.ssc.2025.116115","DOIUrl":"10.1016/j.ssc.2025.116115","url":null,"abstract":"<div><div>This study investigates the electronic, structural stability, and phonon properties of Y_n+1N_n MXenes nanosheets (n = 1, 2, and 3) within a honeycomb pattern. The Quantum-Espresso code was used to carry out calculations based on density functional theory (DFT) and the plane wave method. The computational approach involved both the generalized gradient approximation (GGA) and the local density approximation (LDA). Notably, Y₄N₃ was identified as the most stable compound compared to Y₃N₂ and Y₂N variations. Cohesive energy analysis revealed increasing structural stability with increasing n-index, attributed to stronger Y-N bonds in thicker MXene monolayers. Total density of states and band structure calculations demonstrated the metallic behavior of Yn+1Nn within the hexagonal framework. Partial density of states (PDOS) analysis highlighted the significant contribution of Y 4d and N 2p orbitals near the Fermi level to Y-N bonding, which was further confirmed by electron density distribution patterns. Phonon calculations confirmed the dynamic stability of Y_n+1N_n MXenes at ambient pressure, suggesting their potential for experimental synthesis.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116115"},"PeriodicalIF":2.4,"publicationDate":"2025-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144860690","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 comparative study of the thermodynamic properties related to impurity types in a two-dimensional Gaussian quantum dot","authors":"S. Sakiroglu ,&nbsp;H. Sari","doi":"10.1016/j.ssc.2025.116111","DOIUrl":"10.1016/j.ssc.2025.116111","url":null,"abstract":"<div><div>The present study investigates the effect of impurity type on the electronic structure and thermodynamic properties of a two-dimensional Gaussian quantum dot. The energy spectrum of the system was determined by the two-dimensional diagonalization method within the framework of the effective mass approach. The findings of the present study indicate that the effective confinement potential varies by the type of Gaussian impurity. This observation consequently gives rise to significant alterations in the electronic energy spectrum and thermodynamic properties. It was also determined that the impurity location has a remarkable effect on the energy spectrum and thermodynamic quantities. The impurity type and temperature have significant effects on this phenomenon. It is anticipated that the results obtained will provide valuable contributions to the experimental studies to be carried out in the design and development of optoelectronic devices based on doped semiconductor quantum dots.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116111"},"PeriodicalIF":2.4,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144858267","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}