Physica B-condensed Matter最新文献

{"title":"Exploring the structural, electronic, magnetic, mechanical, thermodynamic, and optical behavior of Mn2TaS Full-Heusler alloy via first-principles calculations","authors":"I. Merzouk ,&nbsp;A. Samih ,&nbsp;Hussein Sabbah ,&nbsp;R. El Fdil ,&nbsp;E. Salmani ,&nbsp;M. Naziruddin Khan ,&nbsp;Z. Fadil ,&nbsp;Chaitany Jayprakash Raorane ,&nbsp;Seong-Cheol Kim","doi":"10.1016/j.physb.2025.417818","DOIUrl":"10.1016/j.physb.2025.417818","url":null,"abstract":"<div><div>DFT calculations reveal that the Heusler alloy Mn₂TaS is structurally stable in both normal (5.84 Å) and reverse (6.05 Å) phases. Both exhibit metallic behavior with notable spin polarization (52 % and 40 %), indicating strong potential for spintronic applications. Magnetic analysis shows that the inverse phase stabilizes in a ferromagnetic ground state, exhibiting total magnetic moments of 4.96 μB (GGA) and 5.39 μB (GGA + U). In contrast, the normal phase approaches almost compensated magnetism under GGA and SCAN, but exhibits ferromagnetism with a moment of 3.39 μB under GGA + U. Mechanical stability is confirmed by elastic constants, with bulk and Young's moduli of 118.66 GPa and 208.61 GPa, indicating high compressive strength and stiffness. Thermodynamic and dynamic stability are confirmed by heat capacity, entropy and phonon analysis. Optical calculations show strong UV absorption and notable IR response, highlighting Mn₂TaS for UV and IR device applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417818"},"PeriodicalIF":2.8,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096851","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":"Enhanced hardness and adhesion of TiAlN coatings via nanoscale compositional modulation","authors":"Montri Aiempanakit ,&nbsp;Jariyaporn Rukkun ,&nbsp;Pimchanok Reakaukot ,&nbsp;Kirati Waree ,&nbsp;Witthawat Wongpisan ,&nbsp;Kamon Aiempanakit","doi":"10.1016/j.physb.2025.417813","DOIUrl":"10.1016/j.physb.2025.417813","url":null,"abstract":"<div><div>This study investigates the effect of compositional modulation on the structural and mechanical properties of TiAlN-based coatings deposited by reactive pulsed DC magnetron sputtering. Thin TiAl interlayers were introduced to promote nitridation and compositional continuity. X-ray diffraction revealed a cubic TiAlN structure with preferred (111) and (200) orientations, while cross-sectional FE-SEM showed finer and denser columnar grains in modulated coatings. The optimized configuration (225 nm TiAlN/25 nm TiAl, 2/2) achieved the highest hardness of 37.79 GPa, exceeding that of the TiAlN monolayer (34.23 GPa), attributed to grain refinement and stress modulation. Scratch testing showed improved adhesion in modulated coatings (Lc3 = 8.27 N), likely due to stress relaxation and enhanced interfacial integrity. Although direct microstructural confirmation by TEM was not available, the findings highlight compositional modulation as an effective strategy for tailoring the mechanical performance of TiAlN-based protective coatings.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417813"},"PeriodicalIF":2.8,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145159491","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":"Size-controlled graphene quantum dots with Inherent oxygen-containing groups for enhanced luminescent down-shifting (LDS) performance","authors":"Nilufar Maali,&nbsp;Babak Efafi,&nbsp;Fereidon Alikhani Hesari,&nbsp;Mohamad Javad Eshraghi","doi":"10.1016/j.physb.2025.417811","DOIUrl":"10.1016/j.physb.2025.417811","url":null,"abstract":"<div><div>Graphene quantum dots (GQDs) have garnered significant attention as luminescent down-shifting (LDS) materials for photovoltaic applications, owing to their tunable emission properties and exceptional stability. In this study, GQDs were synthesized through the pyrolytic carbonization of citric acid, followed by size control via dialysis, to systematically investigate the effects of particle size and surface functional groups on their optoelectronic properties. Spectroscopic analyses revealed that reducing particle size significantly enhanced photoluminescence intensity and induced a pronounced ∼60 nm blue shift in the emission spectrum, indicating a stronger quantum confinement effect. Fourier-transform infrared spectroscopy confirmed the involvement of surface functional groups in modulating the optical characteristics of the GQDs. Cyclic voltammetry measurements further showed a clear size-dependent variation in the HOMO–LUMO energy gap, supporting the optical observations. These findings highlight the crucial influence of both size and surface chemistry on the optoelectronic behavior of GQDs, providing a scalable strategy for optimizing LDS efficiency.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417811"},"PeriodicalIF":2.8,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096788","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":"Analysis of physical, structural and photoluminescence properties of Sm3+ ions doped SrO-MgO-Na2O-Al2O3-B2O3 glasses for visible orange laser applications","authors":"G. Muralidhar ,&nbsp;Sk Mahamuda ,&nbsp;K. Swapna ,&nbsp;P. Sailaja ,&nbsp;M. Venkateswarlu ,&nbsp;M.V.V.K. Srinivasa Prasad ,&nbsp;A.S. Rao","doi":"10.1016/j.physb.2025.417814","DOIUrl":"10.1016/j.physb.2025.417814","url":null,"abstract":"<div><div>In current work, Alkaline Earth Alumino Borate (AEAlB) glasses doped with Sm³⁺ ions prepared by traditional melt quench technique and captivating physical, structural, thermal and optical characterizations were carried out for the AEAlBSm samples. Physical parameters were evaluated by considering density and refractive index of AEAlBSm glasses. Optical properties were studied through absorption, emission and decay measurements. JO-Intensity parameters (Ω_2,4,6), nephaulexetic ratio and bonding parameter were measured to know the ligand environment information around the samarium ion. The JO parameters follow the trend Ω₆&gt;Ω₄&gt;Ω₂. Various radiative properties such as stimulated emission cross-section (σ_sec), gain bandwidth (σ_sec × Δλ_p), optical gain (σ_sec×Ƭ_R) and quantum efficiency (ƞ) were measured from the emission spectral analysis. Of all the glasses AEAlBSm1.0 glass possesses highest stimulated emission cross-section (1.89 <span><math><mrow><mo>×</mo></mrow></math></span> 10⁻²¹) (cm²) and quantum efficiency (90%). From All these results the prepared AEAlBSm1.0 glass sample suggested for solid state laser device applications in reddish-orange region.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417814"},"PeriodicalIF":2.8,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096715","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":"Enhanced photocatalytic degradation of diazo reactive blue 198 using ternary PANI-TiO2-CuO composites: Predicted degradation pathway, mechanism, and DFT calculations","authors":"Nazli Turkten ,&nbsp;Yunus Karatas ,&nbsp;Simal Kurumoglu ,&nbsp;Yelda Yalcin Gurkan","doi":"10.1016/j.physb.2025.417802","DOIUrl":"10.1016/j.physb.2025.417802","url":null,"abstract":"<div><div>This study investigated the preparation and detailed characterization of PANI (polyaniline)-TiO₂-CuO composites through in-situ chemical oxidation polymerization (PTCI) and mechano-chemical synthesis (PTCS) methods for comparison. The morphological characteristics of ternary composites depend on the ratios of PANI to binary TiO₂-CuO composite and the process of preparation. The photocatalytic degradation of diazo Reactive Blue 198 (RB-198) in the presence of the PTCS-81 composite (PANI: TiO₂-CuO composite with a mole ratio of 8:1, prepared using PTCS method) reached 90.4 % within 60 min. Recyclability tests revealed that the composites are stable, underscoring their potential as effective photocatalysts. The proposed degradation pathways of diazo RB-198 dye were discussed both experimentally and theoretically for the first time. The reactivity descriptors confirmed that the nitrogen atoms were favorably sensitive sites for radical attacks. Finally, the silico toxicity of potential photodegraded products of RB-198 was assessed via the computational toxicology method ProTox-3.0.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417802"},"PeriodicalIF":2.8,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096785","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":"An approach for constructing pair potential in AlN/Mg interface through inversion of interfacial adhesive energy","authors":"Jingchao Wang ,&nbsp;Tian Li ,&nbsp;Tuo Liang ,&nbsp;Jie Zheng ,&nbsp;Min Zha ,&nbsp;Yuzeng Chen ,&nbsp;Changlin Yang","doi":"10.1016/j.physb.2025.417816","DOIUrl":"10.1016/j.physb.2025.417816","url":null,"abstract":"<div><div>An accurate description of the interfacial bonding interaction is crucial for atomically simulating AlN/Mg heterogeneous interface. In this work, the AlN(0001)/Mg(0001) interface structures with an inversion site were selected as the research object. Based on the atomic structure characteristics, the analytical expressions of the Mg-Al and Mg-N interfacial pair potentials on both sides of the AlN/Mg interface were derived using the Chen-Möbius lattice inversion method. The pair potential curves were obtained by inversion the interfacial adhesive energies calculated by the first principle method, which were verified to be self-consistent and universal to accurately describe the adhesive energies of other AlN(0001)/Mg(0001) interface structures. Therefore, the obtained pair potential functions can be used to describe interfacial interactions in atomic simulation studies, such as molecular dynamics simulation of the AlN/Mg interface, while the derived inversion formula can be applied to the studies of atomic pair potentials of other interfaces containing wurtzite structures.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417816"},"PeriodicalIF":2.8,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096849","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":"Strain-induced effect in magnetic and thermoelectric properties of ferromagnetic half-metal TaPtSi: Material computations","authors":"Beenaben S S ,&nbsp;Radha Sankararajan ,&nbsp;Srinivasan Manickam ,&nbsp;Klinton Brito K","doi":"10.1016/j.physb.2025.417817","DOIUrl":"10.1016/j.physb.2025.417817","url":null,"abstract":"<div><div>This study systematically investigates the impact of tensile and compressive strains on the elastic, electronic, magnetic, and transport properties of the half-Heusler compound TaPtSi, employing density functional theory (DFT) in conjunction with Boltzmann transport calculations. Initially, the cubic crystal structure of the TaPtSi alloy was optimized for various magnetic configurations to determine the most stable magnetic phase. The computed elastic constants confirmed the mechanical stability of TaPtSi under varying isotropic strain conditions. Additionally, the findings revealed that applying isotropic strain alters the electronic structure and energy bandgap of the TaPtSi half-Heusler alloy. The TaPtSi alloy exhibits positive integer total magnetic moment values under different applied strain conditions, indicating ferromagnetic properties. The transport properties, such as the Seebeck coefficient (S), electrical conductivity (σ), and thermal conductivity (κ), along with the figure of merit (ZT), are computed as functions of temperature ranging from 100K to 1000K under different strain conditions. The figure of merit (ZT) for TaPtSi is 0.13 in its unstrained state and reaches its peak value of 1 at 10 % tensile strain at 1000 K, highlighting the potential of TaPtSi half Heusler alloy as an efficient thermoelectric material for high-temperature applications under isotropic tensile strain. Overall, the results show that the material TaPtSi half-Heusler alloy can be used for both spintronic and thermoelectric application.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417817"},"PeriodicalIF":2.8,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096850","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":"Realization of half-metallic ferromagnetism and physical Property analysis in double perovskites A2FeHfO6(A=Mg, Ca, Ba, Ra) and A2FeZrO6(A =Mg, Ca, Ba): A first-principles study","authors":"Md. Rony Hossain ,&nbsp;Mst Shamima Khanom ,&nbsp;Prianka Mondal ,&nbsp;Farid Ahmed","doi":"10.1016/j.physb.2025.417805","DOIUrl":"10.1016/j.physb.2025.417805","url":null,"abstract":"<div><div>In this first-principles study, we methodically investigated the electronics, magneto-optical and mechanical characteristics of the compounds <span><math><mrow><msub><mi>A</mi><mn>2</mn></msub><msub><mtext>FeHfO</mtext><mn>6</mn></msub><mspace></mspace><mrow><mo>(</mo><mrow><mi>A</mi><mo>=</mo><mtext>Mg</mtext><mo>,</mo><mtext>Ca</mtext><mo>,</mo><mtext>Ba</mtext><mo>,</mo><mtext>Ra</mtext></mrow><mo>)</mo></mrow></mrow></math></span> and <span><math><mrow><msub><mi>A</mi><mn>2</mn></msub><msub><mtext>FeZrO</mtext><mn>6</mn></msub><mrow><mo>(</mo><mrow><mi>A</mi><mo>=</mo><mtext>Mg</mtext><mo>,</mo><mtext>Ca</mtext><mo>,</mo><mtext>Ba</mtext></mrow><mo>)</mo></mrow></mrow></math></span> using GGA-PBE, GGA + U, PBE-sol and WC approximations. All compounds exhibit a stable cubic phase, supported by tolerance factor analysis. Birch-Murnaghan equation fitting confirms that the ferromagnetic state is energetically more favorable than the non-magnetic state. At the equilibrium lattice constant, all the compounds are half-metallic and exhibit an approximately integral magnetic moment. Electronic structure calculations reveal direct band gaps and half-metallic behavior in the studied double perovskites. GGA + U corrections enhance band gap accuracy, highlighting the role of electron correlation in these materials. It has been observed that the Fe-d and O-p states make significant contributions to the density of states at the Fermi level. All compounds are stable according to mechanical stability criteria; four are ductile, three are brittle, and two exhibit isotropic behavior. Hf-based and Mg-based materials exhibit superior stiffness and ductility, while Ba- and Ra-based compounds show brittleness and anisotropic behavior. Phonon dispersion and thermodynamic calculations confirm dynamic stability in Ba and Ra-based double perovskites, while Mg and Ca-based compounds exhibit soft modes linked to structural instabilities. Heat capacity and entropy trends correlate with A-site atomic radii, supporting thermal performance predictions across temperature ranges. The optical spectra of these compounds show minimal energy loss and excellent absorption and conductivity, indicating their potential application in UV-based optoelectronic devices. The electronic, optical, and magnetic properties we studied suggest that these materials hold significance for spintronic and optical applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417805"},"PeriodicalIF":2.8,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145158642","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":"Constructing self-supported anode and cathode by monolithic Fe2B for highly efficient water splitting","authors":"Shuai Wan ,&nbsp;Lihong Bao ,&nbsp;Jiayu Xiao ,&nbsp;Jiaru He ,&nbsp;Xinyu Gao ,&nbsp;Hao Wang ,&nbsp;Yongjun Cao ,&nbsp;Ruguang Ma","doi":"10.1016/j.physb.2025.417812","DOIUrl":"10.1016/j.physb.2025.417812","url":null,"abstract":"<div><div>High efficient bifunctional hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) electrocatalysts have been synthesized through the ultralow Pt cluster and amorphous CoS constructing with self-supported Fe₂B thin film (Fe₂B-TF), respectively. As a result, the Pt/Fe₂B exhibit a low overpotential of 78 mV for HER and CoS/Fe₂B show a low overpotential of 243 mV for OER at 10 mA cm⁻² in alkaline media. Moreover, a two-electrode electrolyzer of CoS/Fe₂B||Pt/Fe₂B-06 requires the cell voltage of 2.0 V to reach the high current density of 414 mA cm⁻², which is about 2.3 times larger than that of commercial RuO₂||Pt/C. Meanwhile, it keeps a remarkable durability, maintaining a high current density of 100 mA cm⁻² for more than 30 h. Therefore, the favorable coupling of Fe₂B-TF with Pt cluster and amorphous CoS effectively improve the electrochemical water splitting activity, making it has potential application in industrial alkaline water electrolysis.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417812"},"PeriodicalIF":2.8,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096846","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":"Faceting changes of InAs self-assembled nano islands induced by strain modulation","authors":"V.H. Méndez-García ,&nbsp;L.I. Espinosa-Vega ,&nbsp;I.E. Cortes-Mestizo ,&nbsp;M.F. Mora-Herrera ,&nbsp;D. López-Vilchis ,&nbsp;J.J. Ortega-Sigala ,&nbsp;J. Hernández-Medina ,&nbsp;M.I. Favila-Castañeda ,&nbsp;A. Del Río-De Santiago","doi":"10.1016/j.physb.2025.417810","DOIUrl":"10.1016/j.physb.2025.417810","url":null,"abstract":"<div><div>The self-assembly of pyramidal-faceted InAs quantum dots on strain-engineered GaAs surfaces was systematically studied. The growth was carried out using molecular beam epitaxy (MBE), where the islands self-assemble through strain relaxation in the lattice-mismatched InAs/[GaAs/In_xGa_1-xAs] heterostructure, following a mechanism akin to the Stranski-Krastanov (SK) growth mode. The epilayer/substrate strain <em>f</em>_s was modulated by varying the thickness (Σ) of the spacer GaAs layer. Reflection high-energy electron diffraction (RHEED) patterns taken in real-time revealed that the critical thickness (<em>H</em>_c) decreases with Σ. At the initial stages of growth, chevron-like RHEED spots indicated the formation of spikier islands for small Σ. However, by the end of the self-assembly process, the QDs converged to a similar geometry, becoming independent of <em>f</em>_s. The experimental data were used as input for numerical simulations to map the biaxial strain (<em>ε</em>_<em>xx</em>) distribution throughout the heterostructure. The results demonstrated that <em>f</em>_s primarily affects the initial stages of nucleation. However, upon completion of QD formation a strong dependence on the pyramidal shape and vertex angle emerges, the biaxial strain <em>ε</em>_xx inside the QDs remains unaffected by Σ or externally induced strain.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417810"},"PeriodicalIF":2.8,"publicationDate":"2025-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096786","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}