{"title":"The new insight of superconductivity and supercapacitance applicability of Ni3Si: An ab initio exploration","authors":"Fatemeh Shirvani , Aliasghar Shokri , Maryam Masoudi","doi":"10.1016/j.ssc.2025.116023","DOIUrl":"10.1016/j.ssc.2025.116023","url":null,"abstract":"<div><div>In recent years, M<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Si bulk materials have attracted considerable attention for their potential in energy storage technologies. This work focuses on exploring the superconducting and supercapacitance properties of Ni<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Si using density functional theory with a generalized gradient approximation approach. The critical temperature of Ni<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Si was determined to be 8.04 K, corresponding to a logarithmic average phonon frequency of 167.48 K. Analysis of the electronic density of states (DOS) revealed metallic characteristics, including a pronounced valley near the Fermi level, attributed to the limited contributions of the <span><math><mrow><mn>3</mn><mi>s</mi></mrow></math></span> and <span><math><mrow><mn>3</mn><mi>p</mi></mrow></math></span> orbitals of Si and the <span><math><mrow><mn>4</mn><mi>s</mi></mrow></math></span> orbital of Ni. Furthermore, the material demonstrated exceptional areal quantum capacitance, reaching a peak value of 1003.97 <span><math><mi>μ</mi></math></span>F/cm<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span> at -1 V. The <span><math><mrow><mn>3</mn><mi>d</mi></mrow></math></span> orbitals of Ni atoms were identified as the primary contributors, accounting for approximately 293.78 <span><math><mi>μ</mi></math></span>F/cm<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span> at the same voltage. These findings highlight Ni<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Si as a promising candidate for both superconducting applications and as an electrode material in advanced supercapacitor devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116023"},"PeriodicalIF":2.1,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297603","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":"Understanding and calculating the effects of uniaxial and hydrostatic pressure on the critical temperature of YBa2Cu3O7-δ (Y-123) superconductor within the framework of the Casimir energy scenario and the Kempf equation","authors":"Abdullo Ahadov , Davron Dzhuraev","doi":"10.1016/j.ssc.2025.116047","DOIUrl":"10.1016/j.ssc.2025.116047","url":null,"abstract":"<div><div>Hydrostatic and uniaxial pressure affect the critical temperature of superconductivity differently in high-temperature superconductor samples, which is still not fully understood. In this paper, we investigate the changes in the critical temperature of the optimally doped <span><math><mrow><mi>Y</mi><msub><mtext>Ba</mtext><mn>2</mn></msub><msub><mtext>Cu</mtext><mn>3</mn></msub><msub><mi>O</mi><mrow><mn>7</mn><mo>−</mo><mi>δ</mi></mrow></msub></mrow></math></span> (Y-123) superconductor under hydrostatic and uniaxial pressure, and we analyze the reasons for the unusual uniaxial pressure effects on the critical temperature in this compound compared to other cuprate superconductors. Our analysis is based on the Casimir energy scenario approach. In this context, we utilize the uniaxial pressure derivatives of the critical temperature, <span><math><mrow><mi>d</mi><msub><mi>T</mi><mi>c</mi></msub><mo>/</mo><mi>d</mi><msub><mi>P</mi><mi>i</mi></msub><mspace></mspace><mrow><mo>(</mo><mrow><mi>i</mi><mo>=</mo><mi>a</mi><mo>,</mo><mi>b</mi><mo>,</mo><mi>c</mi></mrow><mo>)</mo></mrow></mrow></math></span>, derived from the Kempf equation. Our results indicate that pressure applied along different crystallographic axes alters the charge carrier density and effective mass within the CuO2 planes of the Y-123 superconductor differently. These changes, in turn, affect the sign and magnitude of <span><math><mrow><mi>d</mi><msub><mi>T</mi><mi>c</mi></msub><mo>/</mo><mi>d</mi><msub><mi>P</mi><mi>i</mi></msub></mrow></math></span> as predicted by our derived equations.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116047"},"PeriodicalIF":2.1,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144288887","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":"Biosynthesis of MgAl2O4 nanoparticles and their use as photocatalyst for sunlight-driven degradation of Amido-Black","authors":"Wiem Ben Ameur , Bilel Chouchene , Raphaël Schneider , Anouar Hajjaji , Mouldi Zouaoui","doi":"10.1016/j.ssc.2025.116044","DOIUrl":"10.1016/j.ssc.2025.116044","url":null,"abstract":"<div><div>Magnesium aluminate MgAl<sub>2</sub>O<sub>4</sub>, known as spinel, has been the subject of intense research due to its excellent thermal, optical, and dielectric characteristics. In this work, a green synthesis process that is eco-friendly, easy, and of low cost is used to prepare MgAl<sub>2</sub>O<sub>4</sub> nanoparticles. The structural, morphological, and optical properties of the MgAl<sub>2</sub>O<sub>4</sub> spinel were studied by different techniques, such as X-ray diffraction (XRD), transmission electron microscopy (TEM), Brunauer-Emmett-Teller surface area analyzer (BET), UV–visible spectroscopy, and Fourier transform-infrared spectroscopy (FT-IR). The XRD patterns indicate the formation of the MgAl<sub>2</sub>O<sub>4</sub> cubic phase, and the average size of nanoparticles is around 17 nm. TEM images confirmed the pure phase and the nanosize of the particles. The UV–vis absorption spectrum of the MgAl<sub>2</sub>O<sub>4</sub> spinel showed an absorption peak at around 230 nm, and the optical band gap energy was found to be 3.92 eV. Surface analysis was conducted using BET isotherms, demonstrating a specific surface area of 58 m<sup>2</sup> g<sup>−1</sup> and a 5–10 nm pore size. The dielectric properties of MgAl<sub>2</sub>O<sub>4</sub> spinel were studied using the complex impedance spectroscopy technique over a frequency range from 1 Hz to 13 MHz and a temperature range from 648 to 873 K. The temperature and frequency dependence of the material properties was demonstrated, and the activation energy was also calculated. The photocatalytic activity of MgAl<sub>2</sub>O<sub>4</sub> was investigated for the degradation of the Amido Black 10B dye under sunlight irradiation. The dye was effectively decomposed by ca. 98 % under solar light irradiation within ca. 5 h, with pseudo-first-order rate constants of 7.99 10<sup>−3</sup> min<sup>−1</sup>.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116044"},"PeriodicalIF":2.1,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144280121","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}
Duy-Khanh Nguyen , Minh-Quy Bui , Dinh-Tuan Le , Xuan-Dung Mai , Thanh-Vinh Vu , The-Duyen Nguyen
{"title":"One-step synthesis of dual-functional PEI/SiO2 nanoparticles for simultaneous Cu(II) ion adsorption and fluorescence sensing","authors":"Duy-Khanh Nguyen , Minh-Quy Bui , Dinh-Tuan Le , Xuan-Dung Mai , Thanh-Vinh Vu , The-Duyen Nguyen","doi":"10.1016/j.ssc.2025.116041","DOIUrl":"10.1016/j.ssc.2025.116041","url":null,"abstract":"<div><div>Fast analysis and adsorption removal of heavy metal ions (HMIs) are important techniques for water managements. Polyethyleneimine functionalized silica (PEI/SiO<sub>2</sub>) has been emerged as effective adsorption materials for HMIs removal but they still lack ability to monitor HMIs. In this study, we demonstrated a novel method to synthesize PEI/SiO<sub>2</sub> nanoparticles (NPs) that are capable to adsorb and monitor Cu(II) ion simultaneously. Dual-functional PEI/SiO<sub>2</sub> NPs were prepared by hydrothermal treatment citric acid (CA), PEI, and SiO<sub>2</sub> NPs. Characterization by using Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), thermal analysis, UV–VIS absorption, and photoluminescent spectroscopies demonstrated that the obtained PEI/SiO<sub>2</sub> NPs contained 16.4 % of PEI by weight, exhibited excitation - independent emission at 446 nm, and had overlapping absorption and excitation bands at 350 nm. Those optical properties originated from 5-oxo-1,2,3,5-tetrahydroimidazo-[1,2-α]-pyridine-7-carboxylic acid (IPCA) moieties, produced via the reaction between CA and PEI under hydrothermal conditions. The PEI/SiO<sub>2</sub> NPs had an adsorption capacity of 53 mg/g and exhibited fluorescence sensing to Cu(II) in a 0–30 mg/L range. The results demonstrated in this study offer a unique combination of adsorption and sensing in a single inexpensive nanomaterial, creating new opportunities for multifunctional environmental materials.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116041"},"PeriodicalIF":2.1,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270810","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":"Cesium-based perovskite hydrides: A theoretical insight into hydrogen storage and optoelectronic characteristics","authors":"Md. Tarekuzzaman , Md. Shahazan Parves , Md. Zillur Rahman , Sayed Sahriar Hasan","doi":"10.1016/j.ssc.2025.116043","DOIUrl":"10.1016/j.ssc.2025.116043","url":null,"abstract":"<div><div>This study comprehensively investigates the structural, hydrogen (H<sub>2</sub>) storage, optoelectronic, mechanical, and thermodynamic properties of Cs<sub>2</sub>ABH<sub>6</sub> (A = Na, Al; B=In, Tl) double perovskite (DP) hydrides. The exploration of novel and promising hydride perovskite materials has attracted significant interest for hydrogen storage and related applications. The stability of the cubic structure was predicted based on formation energy, tolerance factor, octahedral factor, and phonon dispersion curves. Hydrogen storage properties, including gravimetric and volumetric capacities, along with desorption temperatures, were carefully calculated. For instance, the gravimetric and volumetric hydrogen storage capacities are determined to be 1.48 wt% and 14.18 gH<sub>2</sub>/L for Cs<sub>2</sub>NaInH<sub>6</sub>, 1.46 wt% and 14.51 gH<sub>2</sub>/L for Cs<sub>2</sub>AlInH<sub>6</sub>, and 1.20 wt% and 14.18 gH<sub>2</sub>/L for Cs<sub>2</sub>AlTlH<sub>6</sub>. Additionally, the hydrogen desorption temperatures were found to be 492.7 K, 534.15 K, and 536.8 K for Cs<sub>2</sub>NaInH<sub>6</sub>, Cs<sub>2</sub>AlInH<sub>6</sub>, and Cs<sub>2</sub>AlTlH<sub>6</sub>, respectively. Electronic band structure calculations using the HSE06 hybrid functional reveal that Cs<sub>2</sub>NaInH<sub>6</sub> exhibits a direct band gap of 2.17 eV, whereas Cs<sub>2</sub>AlInH<sub>6</sub> and Cs<sub>2</sub>AlTlH<sub>6</sub> display indirect band gaps of 1.13 eV and 1.79 eV, respectively. The optical properties were thoroughly analyzed, indicating the materials' suitability for UV-based optoelectronic devices. Elastic constants were evaluated to meet stability criteria, ensuring the mechanical stability and brittleness of the solids. The calculated Zener anisotropy index (<em>A</em><sub><em>Z</em></sub>) and equivalent anisotropy (<em>A</em><sup><em>eq</em></sup>), along with 3D elastic moduli visualizations from ELATE, confirm the compounds' anisotropic behavior. Furthermore, the Helmholtz free energy (<em>F</em>), internal energy (<em>E</em>), entropy (<em>S</em>), and specific heat capacity (<em>Cv</em>) were computed from the phonon density of states. This investigation identifies Cs<sub>2</sub>ABH<sub>6</sub> (A = Na, Al; B=In, Tl) as a promising candidate for advanced hydrogen storage and optoelectronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116043"},"PeriodicalIF":2.1,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270813","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}
A. Nandhakumar , S. Subashchandrabose , P.L. Silvestrelli , P. Parthiban , J.S. Nirmalram
{"title":"A review of zirconium disulfide: Structural characterization, properties, applications, and prospects of dichalcogenide materials","authors":"A. Nandhakumar , S. Subashchandrabose , P.L. Silvestrelli , P. Parthiban , J.S. Nirmalram","doi":"10.1016/j.ssc.2025.116042","DOIUrl":"10.1016/j.ssc.2025.116042","url":null,"abstract":"<div><div>In recent decades, two-dimensional (2D) materials have attracted significant attention for their unique electronic, optical, mechanical, and electrical properties, making them promising for applications in catalysis, solar cells, batteries, and superconductivity. Among 2D materials, transition-metal dichalcogenides (TMDCs) are noteworthy due to their tunable bandgap, high carrier mobility, and mechanical flexibility. Zirconium disulfide (ZrS<sub>2</sub>), a member of the TMDC family, stands out for its thermodynamic stability, environmental friendliness, and excellent thermoelectric properties. This paper provides an in-depth discussion of the synthesis of ZrS<sub>2</sub> and its related materials, detailing various crystal structures and characterization methods. Additionally, the properties and applications of ZrS<sub>2</sub> and its analogs are thoroughly reviewed, with a focus on their potential future developments.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116042"},"PeriodicalIF":2.1,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297602","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":"Remanent magnetic configurations in cylindrical nanodots","authors":"R. Moreno , P.G. Bercoff","doi":"10.1016/j.ssc.2025.116016","DOIUrl":"10.1016/j.ssc.2025.116016","url":null,"abstract":"<div><div>Determining whether the magnetization of cylindrical nanodots is in a single domain configuration (SD) or a vortex state <span><math><msub><mrow><mi>V</mi></mrow><mrow><mi>X</mi></mrow></msub></math></span> is crucial in a wide range of interdisciplinary applications. In this work we investigate the SD and <span><math><msub><mrow><mi>V</mi></mrow><mrow><mi>X</mi></mrow></msub></math></span> existence, and their coexistence, in terms of the nanodot diameter (<span><math><mi>D</mi></math></span>) and its saturation magnetization (<span><math><msub><mrow><mi>M</mi></mrow><mrow><mi>S</mi></mrow></msub></math></span>) for different thicknesses, by means of micromagnetic simulations. We determine the stable magnetic configurations at remanence, from both in plane and out of plane hysteresis loops. Additionally, we investigate the vortex core radius <span><math><msub><mrow><mi>R</mi></mrow><mrow><mi>V</mi></mrow></msub></math></span> in terms of different parameters considered. We find that <span><math><msub><mrow><mi>R</mi></mrow><mrow><mi>V</mi></mrow></msub></math></span> is strongly dependent on the thickness and the saturation magnetization but the dependence is weaker on the diameter, vanishing for the larger ones. For the range of parameters studied in this work, we find that <span><math><msub><mrow><mi>R</mi></mrow><mrow><mi>V</mi></mrow></msub></math></span> is diameter independent for <span><math><mrow><mi>D</mi><mo>≳</mo></mrow></math></span> 100 nm.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116016"},"PeriodicalIF":2.1,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270811","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":"Recent developments in non–magnetic elements co–doped semiconducting oxides","authors":"K.K. Singha , L. Chouhan , S.K. Srivastava","doi":"10.1016/j.ssc.2025.116040","DOIUrl":"10.1016/j.ssc.2025.116040","url":null,"abstract":"<div><div>Devices in the fields of optoelectronics and spintronics need to pay close attention to a new subfield of non–magnetic doped semiconducting oxide materials. Due to the wide range of applications and contributions that optoelectronic devices have made to a variety of industries, they have become indispensable in different aspects of society. These devices are extremely important in a variety of fields, including medical imaging, electronic communications, data transport, and renewable energy, among others. On the other hand, spintronic devices, are dependent on the electronics field that utilizes the spin property of electrons plus their fundamental electronic charge for the purpose of data recording and transporting. Research has been going on in a number of different directions, one of which is the investigation of ferromagnetic oxide semiconductors for spintronic applications, particularly those with high Curie temperatures. Within the scope of this article, an overview is provided on the development of non–magnetic elements co–doped semiconducting oxide materials. These materials include here are SnO<sub>2</sub>, TiO<sub>2</sub>, and ZnO. The experimental findings from the ongoing study on these materials are explored, with an attention on investigating their structural, optical, transport, and magnetic properties.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116040"},"PeriodicalIF":2.1,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144254763","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 on the electronic structure and photocatalytic properties of transition metal(Fe,Co,Ni) and N co-doped graphene-like ZnO monolayer","authors":"Yi Liu , Shuai Feng , Jiangang Yu","doi":"10.1016/j.ssc.2025.116037","DOIUrl":"10.1016/j.ssc.2025.116037","url":null,"abstract":"<div><div>We have systematically investigated the electronic structure, magnetic properties, and photocatalytic properties of transition metal(TM = Fe, Co, Ni) and N codoped ZnO monolayer using density functional theory(DFT). All co-doping ZnO monolayer systems exhibit ferromagnetism. The magnetic moment of the co-doping systems mainly comes from the d orbital of the TM elements and the d-p orbital hybridization between the TM elements and the surrounding non-metal atom. The work functions have been further reduced by TM(Fe, Co, Ni) doping. The band edge positions <em>E</em><sub>CBM</sub> and <em>E</em><sub>VBM</sub> are all higher and lower than the oxidation-reduction potential of water at both pH = 0 and pH = 7, respectively. The absorption spectra have a red shift by TM(Fe, Co, Ni) mono- and co-doped. The <em>E</em><sub>CBM</sub> and <em>E</em><sub>VBM</sub> of Co mono-doped and Co/N codoped systems are closer to the standard redox potentials, which is expected to further improve the catalytic efficiency of the material for water splitting. The results demonstrate that the doped ZnO monolayer system is a promising spin electron device and photocatalytic catalyst for water splitting.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116037"},"PeriodicalIF":2.1,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144254774","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}
Ruba Zahi Theeb Al-Gharabah , A. Samih , R. El Fdil , Mohammed S. Abu-Jafar , Mahmoud Farout , E. Salmani , Z. Fadil , Chaitany Jayprakash Raorane , Fohad Mabood Husain , Ahmad A. Mousa
{"title":"First-principles investigation of structural, electronic, magnetic, elastic, and thermodynamic properties of Sc2ZrAl full-Heusler alloy","authors":"Ruba Zahi Theeb Al-Gharabah , A. Samih , R. El Fdil , Mohammed S. Abu-Jafar , Mahmoud Farout , E. Salmani , Z. Fadil , Chaitany Jayprakash Raorane , Fohad Mabood Husain , Ahmad A. Mousa","doi":"10.1016/j.ssc.2025.116034","DOIUrl":"10.1016/j.ssc.2025.116034","url":null,"abstract":"<div><div>DFT-based first-principles simulations are performed to analyze the Sc<sub>2</sub>ZrAl full-Heusler alloy. Structural analysis confirms the stability of both the normal and inverse configurations, with slight variations in the lattice parameters. Electronic structure calculations show a metallic character with significant spin polarization (up to 16.42 % with SCAN) in the normal phase, making it a strong candidate for spintronic applications. Magnetic analysis shows a total magnetic moment of 3.15 μB (SCAN) in the normal structure and a resurgence of magnetization in the inverse phase (2.82 μB) under GGA + U. The alloy exhibits mechanical stability with a high bulk modulus (80.22 GPa) and a ductile nature. Thermodynamic analysis shows that the entropy and specific heat increase with temperature and the free energy is negative, indicating a favorable thermal behavior. Ab initio molecular dynamics simulations confirm the thermal stability up to 900 K. These results point to promising applications in magnetic, spintronic, and energy-related technologies.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116034"},"PeriodicalIF":2.1,"publicationDate":"2025-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144239377","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}