Solid State Communications最新文献_第6页

Study of the electrical and structural homogeneity of ultrathin HfO2 films grown by reactive sputtering 反应溅射生长超薄HfO2薄膜的电学和结构均匀性研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-04-10 DOI: 10.1016/j.ssc.2025.115949

M. Sirena , N. Haberkorn

引用次数: 0

Theoretical investigations on the structural, elastic, electronic, and magnetic properties of cubic SrXO3 (X = V, Ru) perovskites 立方SrXO3 （X = V, Ru）钙钛矿结构、弹性、电子和磁性能的理论研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-04-08 DOI: 10.1016/j.ssc.2025.115948

Sara Mender , Malika Labidi , Salima Labidi , Rachid Masrour , Mohamed Ellouze

{"title":"Theoretical investigations on the structural, elastic, electronic, and magnetic properties of cubic SrXO3 (X = V, Ru) perovskites","authors":"Sara Mender , Malika Labidi , Salima Labidi , Rachid Masrour , Mohamed Ellouze","doi":"10.1016/j.ssc.2025.115948","DOIUrl":"10.1016/j.ssc.2025.115948","url":null,"abstract":"<div><div>In this paper, we studied the structural, elastic, magnetic, and electronic characteristics of the compounds SrVO3 and SrRuO3 by employing the Full-Potential Linearized Augmented Plane wave (FP-LAPW) method, as implemented in the Wien2k code. The properties of SrXO3 where X = V and Ru were investigated utilizing different theoretical estimates. We examined the relationship between total energy and volume, applying for both ferromagnetic and nonmagnetic states by the Wu-Cohen Generalized Gradient Approximation. We first calculated the lattice parameters of SrXO3, and after that, we determined the two- and three-dimensional compressive modulus, modulus of Young, ratio of Poisson, and modulus of shear. Additionally, both the WC-GGA and mBJ-GGA schemes estimates were employed to analyze the band structure, the total and partial density of SrXO3 within the Brillouin zone. In addition the magnetic properties was investigated by calculating the magnetic total (Mtot) and partial (MSr, M(V, Ru) and MO) moments. There is concordance between our results and with previous works.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"402 ","pages":"Article 115948"},"PeriodicalIF":2.1,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143843124","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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Directional solidification in gallium under strong magnetic field: NMR studies 强磁场下镓的定向凝固：核磁共振研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-04-08 DOI: 10.1016/j.ssc.2025.115950

A.A. Vasilev , D. Yu Nefedov , E.V. Charnaya , Min Kai Lee , Lieh-Jeng Chang

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Influence of spin-orbit coupling on 2D strained plumbene monolayer 自旋轨道耦合对二维应变铅苯单层的影响

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-04-05 DOI: 10.1016/j.ssc.2025.115944

Jyoti Dalal , Sandeep Kaur , Hitesh Sharma , Karamjit Singh Dhaliwal , Isha Mudahar

{"title":"Influence of spin-orbit coupling on 2D strained plumbene monolayer","authors":"Jyoti Dalal , Sandeep Kaur , Hitesh Sharma , Karamjit Singh Dhaliwal , Isha Mudahar","doi":"10.1016/j.ssc.2025.115944","DOIUrl":"10.1016/j.ssc.2025.115944","url":null,"abstract":"<div><div>We have investigated the effect of spin-orbit coupling (SOC) on pristine and strained plumbene using density functional theory. Without SOC but under the application of biaxial strain, both unstrained and strained plumbene show metallic behaviour. With SOC, an indirect band gap opening of 0.47 eV is observed in unstrained plumbene. Under the effect of SOC, when the compressive strain (0 %–10 %) is applied to the system, the band gap gets reduced from 0.47 eV to 0 eV which shows the system changes from semiconducting to metallic. However, when tensile strain up to 10 % is applied with SOC, the bandgap changes from 0.47 eV to 0.66 eV and the band gap alignment is modified from indirect to direct gap transition. Our finding show that on the application of external strain, the effective masses of electron and hole get modified. The effective mass of electron and hole for pristine monolayer plumbene is 0.0195m0 and 0.0237m0 respectively. To check the stability of our pristine and strained structure, we have performed phonon calculation. Our finding show that the structures are stable under tensile strain (up to 10 %). This study provides a theoretical basis for realizing the strain regulation of monolayer plumbene.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"402 ","pages":"Article 115944"},"PeriodicalIF":2.1,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824144","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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First-principles investigation of the structural, elastic, mechanical, electronic, magnetic and optical properties of the Half-Heusler CoVTe alloy 半heusler CoVTe合金的结构、弹性、机械、电子、磁性和光学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 : 2025-04-05 DOI: 10.1016/j.ssc.2025.115943

N. Bouzakraoui , A. Samih , Hussein Sabbah , E. Salmani , R. El Fdil , Z. Fadil , Satish Kumar Rajasekharan , Fohad Mabood Husain , Chaitany Jayprakash Raorane

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DFT study on K2AgSbI6: Exploring the electronic, optical, and elastic properties of a double perovskite K2AgSbI6的DFT研究：探索双钙钛矿的电子、光学和弹性性质

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-04-04 DOI: 10.1016/j.ssc.2025.115947

Abdelmounaim Laassouli , Mohamed Karouchi , Abdelkebir Ejjabli , Youssef Lachtioui , Omar Bajjou

{"title":"DFT study on K2AgSbI6: Exploring the electronic, optical, and elastic properties of a double perovskite","authors":"Abdelmounaim Laassouli , Mohamed Karouchi , Abdelkebir Ejjabli , Youssef Lachtioui , Omar Bajjou","doi":"10.1016/j.ssc.2025.115947","DOIUrl":"10.1016/j.ssc.2025.115947","url":null,"abstract":"<div><div>K2AgSbI6, a lead-free double perovskite, is investigated as a promising eco-friendly candidate for optoelectronic devices using density functional theory (DFT). The electronic, optical, and mechanical properties of cubic-phase K2AgSbI6 are systematically analyzed with the CASTEP code, employing the PBE-GGA functional for structural and mechanical calculations and the HSE06 hybrid functional for bandgap refinement. The material exhibits an indirect bandgap of 0.391 eV (GGA) and 0.597 eV (HSE06), consistent with its semiconducting nature, while optical absorption spectra reveal a strong peak at 2.86 eV (visible range, ∼433 nm) with a high absorption coefficient of 8.75 × 105 cm−1, ideal for visible-light harvesting. Mechanical stability is confirmed via Born criteria, with calculated elastic constants yielding a bulk modulus of 16.75 GPa and ductile behavior (Pugh's ratio >1.75), indicating robustness for flexible device integration. Phonon dispersion analysis confirms dynamical stability, ruling out soft modes. The interplay of ionic substitution effects and Kramers-Kronig interactions underpins subtle bandgap variations, though limitations of the DFT methodology are noted. These results position K2AgSbI6 as a sustainable, high-performance material for next-generation photovoltaics and optoelectronics.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"402 ","pages":"Article 115947"},"PeriodicalIF":2.1,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143821464","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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Synergistic improvement of polarization and energy storage density of Ba0.4Sr0.6TiO3 ceramics by doping Sr0.7Bi0.2TiO3 掺杂Sr0.7Bi0.2TiO3协同改善Ba0.4Sr0.6TiO3陶瓷的极化和储能密度

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-04-02 DOI: 10.1016/j.ssc.2025.115945

Lisong Li , Tao Wei , Yibing Zhu , Yuankui Cao , Yahui Tian , Xue Fei

{"title":"Synergistic improvement of polarization and energy storage density of Ba0.4Sr0.6TiO3 ceramics by doping Sr0.7Bi0.2TiO3","authors":"Lisong Li , Tao Wei , Yibing Zhu , Yuankui Cao , Yahui Tian , Xue Fei","doi":"10.1016/j.ssc.2025.115945","DOIUrl":"10.1016/j.ssc.2025.115945","url":null,"abstract":"<div><div>Although dielectric ceramics have significant application in high-power energy storage devices, it remains to be limited by the low energy storage density. Ba0.4Sr0.6TiO3 ceramics has attract a great deal of attention in this area, due to its low dielectric loss, diffuse dielectric properties and ultra-high energy storage efficiency. While its energy storage density is still very limited, despite be made into MLCC. In this work, Sr0.7Bi0.2TiO3 was introduced to improve the energy performance of Ba0.4Sr0.6TiO3. Thanks to the defective dipoles and electronic polarization of Bi3+ after doping Sr0.7Bi0.2TiO3, the effective energy storage density of 0.9Ba0.4Sr0.6TiO3-0.1Sr0.7Bi0.2TiO3 ceramic can reach to 3.234 J/cm3, with the electric breakdown strength increasing to 380 kV/cm. This work supplied a new material for high power density ceramic. Meanwhile, it supplied a new way to enhance the energy storage performance of ceramics.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"402 ","pages":"Article 115945"},"PeriodicalIF":2.1,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834049","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

Contrasting structural stability and phase transition of α- and β-Ag2WO4 under pressure α-和β-Ag2WO4在压力下的结构稳定性和相变对比

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-03-29 DOI: 10.1016/j.ssc.2025.115940

Zheng Wang , Zilong Zhang , Junbo Wang , Shiquan Feng , Kun Yang , Xuerui Cheng

{"title":"Contrasting structural stability and phase transition of α- and β-Ag2WO4 under pressure","authors":"Zheng Wang , Zilong Zhang , Junbo Wang , Shiquan Feng , Kun Yang , Xuerui Cheng","doi":"10.1016/j.ssc.2025.115940","DOIUrl":"10.1016/j.ssc.2025.115940","url":null,"abstract":"<div><div>Ag2WO4 has attracted wide interest due to its excellent visible light photocatalysis. Besides special property, Ag2WO4 exhibits rich polymorphism and crystallizes in three polymorphs. In the present work, orthorhombic α-Ag2WO4 and hexagonal β-Ag2WO4 were successfully synthesized. Structural stability and structural evolution were in situ investigated for two types Ag2WO4 up to 34.5 GPa using synchrotron X-ray diffraction, Raman spectroscopy, and first principle calculation. Both theoretical and experimental results showed that α-Ag2WO4 is thermodynamically stable, and no phase transition presents under pressure. In contrast, for β-Ag2WO4, one pressure-induced phase transition presents at 7.6 GPa and completely finishes around 12.8 GPa. This high pressure phase is monoclinic structure, being one new structure for Ag2WO4. This monoclinic phase keeps stable to 34.5 GPa, but it will convert back to the α phase rather than the initial β phase during decompression, meaning this phase transition is irreversible. Moreover, theoretical result predicts γ-Ag2WO4 will transform to β-Ag2WO4 around 5.0 GPa, resulting one phase transition sequence of γ→β→monoclinic phase→α for γ-Ag2WO4 during a decompression-decompression cycle. These phase transitions were first revealed for polymorphism Ag2WO4, which is helpful for its application in high pressure condition.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115940"},"PeriodicalIF":2.1,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738239","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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Anisotropic magnetocaloric effect and first- principle calculations on Nd2Fe14B Nd2Fe14B的各向异性磁热效应及第一性原理计算

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-03-27 DOI: 10.1016/j.ssc.2025.115935

M.M. Elkenany , S.H. Aly , Sherif Yehia , Doug Westmoreland , Fatema Z. Mohammad

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Investigation of structural and electrical characteristics of the honeycomb-lattice BaNi1.5Co0.5(PO4)2 蜂窝状晶格BaNi1.5Co0.5(PO4)2的结构和电学特性研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-03-27 DOI: 10.1016/j.ssc.2025.115934

Shalini Mishra, Sakshi Upadhyay, Manish Kumar Tekam, Netram Kaurav

{"title":"Investigation of structural and electrical characteristics of the honeycomb-lattice BaNi1.5Co0.5(PO4)2","authors":"Shalini Mishra, Sakshi Upadhyay, Manish Kumar Tekam, Netram Kaurav","doi":"10.1016/j.ssc.2025.115934","DOIUrl":"10.1016/j.ssc.2025.115934","url":null,"abstract":"<div><div>We report a comprehensive study of the single-phase polycrystalline BaNi1.5Co0.5(PO4)2 material synthesized via a solid-state technique. In order to assess the structural characteristics and progress of the synthesis of BaNi1.5Co0.5(PO4)2, we analysed the material by X-ray diffraction (XRD) with a Cu-Kα radiation source (λ = 1.54 Å). The diffraction results reveal a trigonal crystal structure with a space group. To further investigate the sample's properties and examine its microstructure, we utilised field-emission scanning electron microscopy (FESEM) and energy-dispersive X-ray spectroscopy (EDX) to analyse the surface morphology and elemental composition, confirming the presence of specific elements. Raman spectroscopy and FTIR analysis indicated that the different vibrational modes exhibited various stretching and vibrational patterns. As the frequency increases, the dielectric constant and loss factor of the composites decrease due to relaxation, as evidenced by the investigation of dielectric properties. The spectra of electrical modulus and impedance showed deviations from the ideal Debye-like relaxation, suggesting a more intricate dielectric behaviour.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115934"},"PeriodicalIF":2.1,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738240","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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