Solid State Communications最新文献

Study of interfacial engineering on exchange bias effect in NiO/CoFe2O4 heterostructures NiO/CoFe2O4异质结构中交换偏置效应的界面工程研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-28 DOI: 10.1016/j.ssc.2025.116019

Ambrish Dwivedi , Sanjay Kumar Upadhyay , Keval Gadani , Anil Awasiya , Sourav Chowdhury , Ratnesh Gupta , Sagar Sen

{"title":"Study of interfacial engineering on exchange bias effect in NiO/CoFe2O4 heterostructures","authors":"Ambrish Dwivedi , Sanjay Kumar Upadhyay , Keval Gadani , Anil Awasiya , Sourav Chowdhury , Ratnesh Gupta , Sagar Sen","doi":"10.1016/j.ssc.2025.116019","DOIUrl":"10.1016/j.ssc.2025.116019","url":null,"abstract":"<div><div>In the present work, the magnetic properties of NiO/CoFe<sub>2</sub>O<sub>4</sub> (CFO) bilayers, grown via pulsed laser deposition on Si (100) substrates, have been investigated. The NiO layer thickness has been varied to explore its effect on the structural, magnetic, and electronic properties of the studied bilayer. Structural characterization of the studied compound has been analyzed using X-ray diffraction, X-ray reflectivity, atomic force microscopy, and Raman spectroscopy. An exchange bias effect has been observed in the studied bilayer, and interestingly, it varies with the thickness of the NiO layer due to the formation of an intermixed layer at the NiO/CFO interface. Furthermore, soft X-ray absorption spectroscopy (SXAS) measurement has also been carried out to study the electronic structure, and the obtained data corroborate well with its structural results. The relationship between the thickness of NiO with exchange bias can be understood through the enhanced interfacial exchange coupling between the CFO and NiO layers.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 116019"},"PeriodicalIF":2.1,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144167278","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}

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Sensing properties of SF6 decomposition gas sensor based on Ru modified α-AsP: A DFT study Ru改性α-AsP SF6分解气体传感器传感性能的DFT研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-27 DOI: 10.1016/j.ssc.2025.116017

Dongyue Wu , Weizhan Ding , Ji Li , Linxi Zhou

引用次数: 0

Unlocking the potential of TiB5 monolayer as an appealing anode material for magnesium-ion batteries: A first-principles study 释放TiB5单层作为镁离子电池极具吸引力的负极材料的潜力：第一性原理研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-27 DOI: 10.1016/j.ssc.2025.116018

Ying Lin , Xuechou Zhou , Wenjie Chen

{"title":"Unlocking the potential of TiB5 monolayer as an appealing anode material for magnesium-ion batteries: A first-principles study","authors":"Ying Lin , Xuechou Zhou , Wenjie Chen","doi":"10.1016/j.ssc.2025.116018","DOIUrl":"10.1016/j.ssc.2025.116018","url":null,"abstract":"<div><div>Rechargeable magnesium-ion batteries (MIBs) have garnered extensive consideration as an exceptional alternative to lithium-ion batteries due to their high volumetric capacity, suitable reduction potential, good safety and low production cost; nonetheless, the lack of an outstanding anode material has significantly impeded the advancement of MIBs. Herein, we conducted a comprehensive first-principles calculation to assess the potential of a new-developed TiB<sub>5</sub> monolayer as an anode material for MIBs. The projected band structure and density of states calculations reveal that the resulting TiB<sub>5</sub> anode exhibits an intrinsic metallic behavior, primarily due to the B-band. Moreover, Mg ions are stably adsorbed on the TiB<sub>5</sub> anode surface with an adsorption energy of −2.09 eV and a slightly high diffusion barrier of 1.25 eV. Based on the charge density difference, Bader charge, crystal orbital Hamiltonian population (COHP) and crystal orbital bond index (COBI) calculations, it is found the main interaction between Mg and TiB<sub>5</sub> originates from the ionic Mg-B bonds. Remarkably, the TiB<sub>5</sub> anode demonstrates a high specific capacity of 1577.77 mA h/g, a low average open circuit voltage of 0.22 V and a small lattice expansion of 1.30 %, outperforming many reported 2D anodes. Additionally, the TiB<sub>5</sub> anode possesses excellent thermal stability without any Mg dendrite formation. These exceptional attributes highlight the potential of TiB<sub>5</sub> monolayer as a perspective anode material for MIBs.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 116018"},"PeriodicalIF":2.1,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144167275","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}

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Investigating storage capacity in optically active perovskite type hydrides XCaH3 (X: Na, Li and Cs) for sustainable hydrogen storage application 研究光活性钙钛矿型氢化物XCaH3 （X: Na， Li和Cs）的储氢容量及其可持续储氢应用

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-23 DOI: 10.1016/j.ssc.2025.116012

Tania Hashmi , Muhammad Rizwan , Muhammad Abaid Ullah , Sayed Shahbaz Ali , S.S.A. Gillani , Ali Ahmed

{"title":"Investigating storage capacity in optically active perovskite type hydrides XCaH3 (X: Na, Li and Cs) for sustainable hydrogen storage application","authors":"Tania Hashmi , Muhammad Rizwan , Muhammad Abaid Ullah , Sayed Shahbaz Ali , S.S.A. Gillani , Ali Ahmed","doi":"10.1016/j.ssc.2025.116012","DOIUrl":"10.1016/j.ssc.2025.116012","url":null,"abstract":"<div><div>The development of hydrogen storage materials is essential for advancing clean energy technologies, particularly in the context of hydrogen fuel cells and renewable energy storage systems. Perovskite hydride materials have garnered considerable interest in light of their unique crystal structure and potential for efficient hydrogen storage. This study investigates the structural, mechanical, electro-optical, and hydrogen storage properties of optically active perovskite hydrides XCaH<sub>3</sub> (X: Na, Li, Cs) by applying first principle calculations with aiming to characterize these materials for optically mechanized hydrogen storage system. Formation energy and elastic constants verify that XCaH<sub>3</sub> materials are thermodynamically and mechanically stable. Calculated B/G ratio and Cauchy pressure values indicate that NaCaH<sub>3</sub> is ductile while LiCaH<sub>3</sub> and CsCaH<sub>3</sub> are brittle. A comparison has been made between the bulk modulus, derivatives, and lattice parameters with the existing published data. Based on the electronic properties of these compounds, they were found to be semiconductors. Analyzing the optical properties of these hydrides has demonstrated that they exhibit high absorption rates in the ultraviolet region. Furthermore, calculated gravimetric hydrogen capacity of NaCaH<sub>3</sub>, LiCaH<sub>3</sub>, and CsCaH<sub>3</sub> is found to be 4.38 wt%, 5.7 wt%, and 1.691 wt% relative to the 4.5 wt% target set by the US Department of Energy<strong>.</strong> This is an enhanced effort to <strong>e</strong>xplore XCaH<sub>3</sub> perovskite hydrides to provide a new direction to hydrogen storage systems.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 116012"},"PeriodicalIF":2.1,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144134298","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}

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Thermal nanoindentation of (3C) silicon carbide 3C-SiC using molecular dynamics simulation 用分子动力学模拟（3C）碳化硅3C- sic的热纳米压痕

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-23 DOI: 10.1016/j.ssc.2025.116013

H. Kourbani, S. Bogtob, A. Samiri, A. Hassani, A. Hasnaoui

引用次数: 0

Ferrimagnetism and hysteresis behavior of a mixed spin ferrimagnetic Blume-Capel Ising system 混合自旋铁磁Blume-Capel - Ising系统的铁磁和磁滞特性

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-23 DOI: 10.1016/j.ssc.2025.116009

Anwar G. Thejeel , Hadey K. Mohamad

引用次数: 0

Impact of magnetocrystalline anisotropy on the stability of skyrmions within a CrI3 monolayer under the application of an electric field 在电场作用下，磁晶各向异性对CrI3单层内skyrmions稳定性的影响

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-22 DOI: 10.1016/j.ssc.2025.115994

H. Garbouj , M. Debbichi , S. El Hog , M. Said

{"title":"Impact of magnetocrystalline anisotropy on the stability of skyrmions within a CrI3 monolayer under the application of an electric field","authors":"H. Garbouj , M. Debbichi , S. El Hog , M. Said","doi":"10.1016/j.ssc.2025.115994","DOIUrl":"10.1016/j.ssc.2025.115994","url":null,"abstract":"<div><div>We employ a combined approach of density functional theory (DFT) and Monte Carlo simulations to explore how the magnetic properties of a single layer of chromium tri-iodide (CrI<sub>3</sub>) are influenced by the application of an out-plane electric field. At T=0 K, Our simulations suggest that for an electric field of 2 V/nm applied perpendicularly to the crystal plane, along with a moderate magnetic field, spontaneously induces a skyrmionic ground state. Furthermore, the dependence of magnetocrystalline anisotropy and Dzyaloshinskii-Moriya interaction on the creation of skyrmions by manipulation of the external magnetic field is systematically discussed. In the presence and absence of magnetocrystalline anisotropy (K<span><math><msub><mrow></mrow><mrow><mi>a</mi></mrow></msub></math></span>), we found that skyrmions emerge and vanish at distinct and well-defined values of the applied magnetic field (B). In addition, we examined the impact of B on the skyrmions properties, such as the skyrmion number (N<span><math><msub><mrow></mrow><mrow><mi>s</mi><mi>k</mi><mi>y</mi></mrow></msub></math></span>) and size (d). Finally, we created a map showing the different magnetic states of CrI<sub>3</sub> at various temperatures and magnetic field strengths. Overall, we found that simulating skyrmions in the CrI<sub>3</sub> is energetically more favorable when magnetocrystalline anisotropy constant is considered.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115994"},"PeriodicalIF":2.1,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144154769","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}

引用次数: 0

First-principles study of structural, electronic, thermodynamic, thermoelectric, and phonon properties of NbX2 (X=S, Se, and Te) nanosheets NbX2 （X=S， Se和Te）纳米片结构、电子、热力学、热电和声子性质的第一性原理研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-22 DOI: 10.1016/j.ssc.2025.116011

Amir Yousefinejad , Hasan Tashakori , Esmaeil Pakizeh

{"title":"First-principles study of structural, electronic, thermodynamic, thermoelectric, and phonon properties of NbX2 (X=S, Se, and Te) nanosheets","authors":"Amir Yousefinejad , Hasan Tashakori , Esmaeil Pakizeh","doi":"10.1016/j.ssc.2025.116011","DOIUrl":"10.1016/j.ssc.2025.116011","url":null,"abstract":"<div><div>A first-principles study of the structural, electronic, thermodynamic, thermoelectric, and phonon properties of NbX<sub>2</sub> (X = S, Se, and Te) nanosheets is presented. Density functional theory (DFT) calculations using the Quantum ESPRESSO package are employed. Structural analysis reveals a hexagonal lattice. The calculated bond lengths are 2.43 Å (NbS<sub>2</sub>), 2.55 Å (NbSe<sub>2</sub>), and 2.73 Å (NbTe<sub>2</sub>), increasing with chalcogen atomic radius. All compounds exhibit intrinsic magnetism and metallic behavior. Phonon dispersion calculations reveal the presence of phonon gaps. The phonon gap values are 28.93 cm<sup>−1</sup> (NbS<sub>2</sub>), 2.56 cm<sup>−1</sup> (NbSe<sub>2</sub>), and 31.06 cm<sup>−1</sup> (NbTe<sub>2</sub>). Specific heat capacities, computed within the quasi-harmonic approximation, show a decrease with increasing atomic mass and approach the Dulong-Petit limit at high temperatures. Thermoelectric analysis demonstrates high Seebeck coefficients, with maximum values around 2385 μV/K at 300 K, and promising figures of merit (ZT) approaching 1.0 for all nanosheets at various doping levels and temperatures. These results highlight the potential of NbX<sub>2</sub> nanosheets for applications in thermoelectric devices, energy harvesting, and nanoelectronics.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 116011"},"PeriodicalIF":2.1,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144154690","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}

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Band structure and properties of a new crystal of the chalcopyrite family: LiGaSe2 黄铜矿家族新晶体LiGaSe2的能带结构与性质

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-21 DOI: 10.1016/j.ssc.2025.116005

Yury M. Basalaev , Ekaterina B. Duginova , Evgeny V. Duginov , Oksana G. Basalaeva

{"title":"Band structure and properties of a new crystal of the chalcopyrite family: LiGaSe2","authors":"Yury M. Basalaev , Ekaterina B. Duginova , Evgeny V. Duginov , Oksana G. Basalaeva","doi":"10.1016/j.ssc.2025.116005","DOIUrl":"10.1016/j.ssc.2025.116005","url":null,"abstract":"<div><div>Within the framework of density functional theory using hybrid functionals, the energy band structure and phonon spectrum of the LiGaSe<sub>2</sub> (LGSe) semiconductor with a chalcopyrite structure have been obtained <em>ab initio</em>. The equilibrium parameters of the crystal lattice <em>a</em> = 5.61265 Å, <em>c</em> = 9.18515 Å, <em>u</em> = 0.2597 and the value of the direct band gap <em>E</em><sub>g</sub> = 2.21 eV have been calculated. Using the sublattice method, the origin of the bands in the crystal from the Li, Ga, Se sublattices and cationic tetrahedra LiSe<sub>4</sub> and GaSe<sub>4</sub> has been established. For long-wavelength oscillation frequencies at the Γ point, the contributions of individual atomic vibrations to the vibrational modes of the crystal have been determined. A map of the deformation density of the valence electron charge distribution has been obtained. The elastic moduli, Poisson's ratio, and microhardness generally characterize the LiGaSe<sub>2</sub> semiconductor as mechanically stable but soft and ductile material.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 116005"},"PeriodicalIF":2.1,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144123417","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}

引用次数: 0

Exploring the Multifunctionality of Nd0.5Ba0.5FeO3: A computational study on structural, electronic, magnetic, and optical properties 探索Nd0.5Ba0.5FeO3的多功能性：结构、电子、磁性和光学性质的计算研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-21 DOI: 10.1016/j.ssc.2025.115997

Karim Souifi , Ghada Raddaoui , M. Nasri , J. Khelifi , Abdullah Saad Alsubaie , Muslum Demir , Konstantin P. Katin , Elyor Berdimurodov , Fazliddin Jalilov

{"title":"Exploring the Multifunctionality of Nd0.5Ba0.5FeO3: A computational study on structural, electronic, magnetic, and optical properties","authors":"Karim Souifi , Ghada Raddaoui , M. Nasri , J. Khelifi , Abdullah Saad Alsubaie , Muslum Demir , Konstantin P. Katin , Elyor Berdimurodov , Fazliddin Jalilov","doi":"10.1016/j.ssc.2025.115997","DOIUrl":"10.1016/j.ssc.2025.115997","url":null,"abstract":"<div><div>The growing demand for multifunctional materials with having good electronic, magnetic, and optical features require a exploration of innovative perovskite structures for advanced technological applications. In this study, we in-depth analyse of the structural, electronic, magnetic, and optical properties of Nd<sub>0.5</sub>Ba<sub>0.5</sub>FeO<sub>3</sub> (NBFO), a cubic perovskite material, using Density Functional Theory (DFT) corrected with a Hubbard on-site term (DFT + U). The calculations were performed using the Quantum Espresso software suite. The band structure analysis reveals metallic behavior with significant hybridization between oxygen and iron orbitals, favoring a C-AFM magnetic ordering as the most energetically stable configuration. The optical properties highlight absorption in the ultraviolet–visible (UV) range, demonstrating feasible applications in optoelectronics and spintronics. Finally, dielectric constants, extinction coefficients, and optical conductivity, were systematically explored. These findings position NBFO as a versatile material for advanced technological applications in high-frequency electronics, optoelectronic devices, and spintronics.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115997"},"PeriodicalIF":2.1,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144116987","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}

引用次数: 0