Journal of Physics and Chemistry of Solids最新文献

{"title":"Dielectric and dynamical properties of ABO3 (A = Li, Na; BV, Nb): A comparative first-principles study","authors":"Mohamed Khedidji ,&nbsp;Mouloud Dahmane ,&nbsp;Mohamed Trari","doi":"10.1016/j.jpcs.2025.112595","DOIUrl":"10.1016/j.jpcs.2025.112595","url":null,"abstract":"<div><div>To enhance the understanding of the characteristics and underlying microscopic physics of ferroelectric and hyperferroelectric instabilities in the trigonal structure of LiNbO₃-type oxides, we performed a comparative study of the lattice dynamical properties of LiNbO₃, LiVO₃, and NaVO₃ using first-principles computations. The behavior of both instabilities under increasing hydrostatic pressure is also investigated. The calculated dielectric constants (ε_∞) are 6.81 for LiNbO₃, 16.00 for LiVO₃, and 14.60 for NaVO₃, highlighting the significant impact of B-site cation substitution on the dielectric response of these compounds. The calculated phonon dispersion curves reveal the dependence of ferroelectric instabilities on A and B cation substitutions. Under hydrostatic pressure, ferroelectricity is consistently enhanced, unlike perovskites such as BaTiO₃. Via the analysis of the real-space interatomic force constants, we show that the difference in the phonon dispersion arises from <u>the</u> change in the A on-site IFC and the cation-oxygen IFCs, which further <u>drives</u> the change of the dynamics under pressure. This study offers insights into the tunability of hyperferroelectricity in LiNbO₃-type materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112595"},"PeriodicalIF":4.3,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143102066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Reduction process and energy transfer from Eu3+/Sm3+ co-doped Sr2MgSi2O7 phosphors by heat treatment in 100% H2 gas environment","authors":"Nguyen Thi Quynh Lien ,&nbsp;Le Xuan Hung ,&nbsp;Nguyen Thi Phuong Thao ,&nbsp;Tran Thi Hong ,&nbsp;Trinh Ngoc Dat ,&nbsp;Nguyen Ngoc Trac ,&nbsp;Phan Van Do ,&nbsp;Ho Van Tuyen","doi":"10.1016/j.jpcs.2025.112591","DOIUrl":"10.1016/j.jpcs.2025.112591","url":null,"abstract":"&lt;div&gt;&lt;div&gt;In this work, we investigate and report the reduction of Eu&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;/Sm&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; doped Sr&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;MgSi&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;O&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;7&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; material in 100% H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; gas. Eu&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;/Sm&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; doped and co-doped Sr&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;MgSi&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;O&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;7&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; materials were fabricated by solid-state reaction method at 1250°C. The structure and surface morphology of the prepared samples were estimated by X-ray diffraction and SEM images. The Eu&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; and Sm&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; singly doped samples, Sr&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;MgSi&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;O&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;7&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;:1.0mol% Eu&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; (SM-1.0Eu) and Sr&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;MgSi&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;O&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;7&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;:1.0mol% Sm&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; (SM-1.0Sm), were annealed in 100% H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; gas with different conditions of the annealing temperature and time to estimate the reduction of Eu&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;/Sm&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; into Eu&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;/Sm&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;. The result indicated that the Eu&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; ions in Sr&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;MgSi&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;O&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;7&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; host l","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112591"},"PeriodicalIF":4.3,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143102061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of Al-doped NaNbO3 rods with enhanced photocatalytic activity","authors":"Daiane Fernandes ,&nbsp;Cristiane W. Raubach ,&nbsp;Vagner da S. Dias ,&nbsp;Ramon D. Carvalho ,&nbsp;Mario L. Moreira ,&nbsp;Pedro L.G. Jardim ,&nbsp;Mateus M. Ferrer ,&nbsp;Eduardo C. Moreira ,&nbsp;Carlos Frederico de O. Graeff ,&nbsp;Elson Longo ,&nbsp;Sergio da S. Cava","doi":"10.1016/j.jpcs.2025.112607","DOIUrl":"10.1016/j.jpcs.2025.112607","url":null,"abstract":"<div><div>In this paper, we synthesized NaNbO₃ rods with Al(III) (0.00, 0.05 and 0.1 mmol) by the microwave-assisted hydrothermal method and evaluated the influence of doping on photocatalytic activity. The diffractograms reveal the coexistence of two orthorhombic space groups (P21ma and Pbma) for all samples, with the fraction of each varying with the doping concentration. The micrographs show that pure NaNbO₃ exhibits a rod-like shape (diameter of ∼200 nm and a length on the order of tens of micrometers). Doping did not induce significant morphological changes; however, the appearance of some cubic grains of varying sizes was observed. The bandgap of the doped samples (3.23 eV) was reduced compared to the pure sample (3.32 eV). The doped samples exhibited superior photocatalytic activity, as evidenced by the removal of the dye Rhodamine B (RhB). The sample containing 0.1 mmol of the impurity ion showed the best photocatalytic discoloration result, achieving 100 % RhB removal in 45 min. The reduced bandgap, greater ability to absorb light, and the lower electron-hole recombination rate (as revealed by photoluminescence emission) contributed to the enhanced photocatalytic performance of the doped samples. Therefore, this study provides a new a reference for future investigations into NaNbO₃ doping for photocatalytic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112607"},"PeriodicalIF":4.3,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143102057","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermochemical conversion of an MCl2/M (M = Co, Ni, Cu) couple as an index of electrochemical conversion voltage","authors":"Misato Katayama ,&nbsp;Asaka Azuma ,&nbsp;Sojiro Shibata ,&nbsp;Ayaka Kawaguchi ,&nbsp;Sota Maegawa ,&nbsp;Kanki Hachiuma ,&nbsp;Shunki Nakamura ,&nbsp;Yoko Urano ,&nbsp;Yasuhiro Niwa ,&nbsp;Masao Kimura ,&nbsp;Yasuhiro Inada","doi":"10.1016/j.jpcs.2025.112568","DOIUrl":"10.1016/j.jpcs.2025.112568","url":null,"abstract":"<div><div>The chemical-state changes in the reduction process of metal chlorides (CoCl₂, NiCl₂, and CuCl₂) supported on SiO₂ were clarified using <em>in situ</em> XAFS measurements. Hydrates were supported in the dried samples prepared by the incipient wetness impregnation, and all metal chlorides changed to anhydrides by heating to 200 °C under an H₂ gas flow diluted by He. Subsequently, CoCl₂ and NiCl₂ were reduced to metallic Co and metallic Ni, respectively, while CuCl₂ was reduced to metallic Cu via CuCl. The temperature at which chloride ions dissociate from anhydrous metal chloride particles was directly determined. In addition, the conversion temperature was determined by <em>in situ</em> XAFS analysis of the process in which metal particles on SiO₂ are oxidized (chlorinated) by the Cl₂ gas diluted by N₂ at elevated temperature. Finally, the thermochemical redox temperature between metal oxides and metals was found to be correlated to their electrochemical conversion voltages. Based on this correlation, the electrochemical conversion voltage was predicted from the thermochemical conversion temperature of the MCl₂/M couple determined in this study.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112568"},"PeriodicalIF":4.3,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143101680","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The perovskite-like La0.96Sr0.04NiO3-δ nanozyme based on deep learning assisted colorimetric and intelligent detection for epinephrine","authors":"Jiawei Gao ,&nbsp;Kaixin Pu ,&nbsp;Hengyu Lin,&nbsp;Xiaoqing Zhao","doi":"10.1016/j.jpcs.2025.112563","DOIUrl":"10.1016/j.jpcs.2025.112563","url":null,"abstract":"<div><div>The perovskite-like La_0.96Sr_0.04NiO_3-δ nanozyme with perovskite structure was effectively synthesized by sol-gel method and high temperature calcination method. Through a range of characterization methods, we discovered that doping with trace levels of Sr might alter the surface electron states of La_0.96Sr_0.04NiO_3-δ and increase the quantity of oxygen vacancies. During the reaction phase, La_0.96Sr_0.04NiO_3-δ exhibits excellent peroxidase-like activity in the electron transfer from Sr⁰ to Ni²⁺. Peroxidase-like activity served as the basis for the successful establishment of the epinephrine color sensor. This strategy is better than others because of its wide detection range and low detection limit. The result was to the successful construction of an epinephrine smart sensing platform that included cellphones and offered other choices for fast and precise on-site detection.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112563"},"PeriodicalIF":4.3,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143102065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Construction of CuCo2S4 nanoarrays on nickel foam for synergistic effects in supercapacitor electrodes","authors":"Chong Sun ,&nbsp;Qi Liu ,&nbsp;Wenquan Jiang ,&nbsp;Hengrui Qiu ,&nbsp;Yongqiang Zhang ,&nbsp;Wenxiu He","doi":"10.1016/j.jpcs.2025.112606","DOIUrl":"10.1016/j.jpcs.2025.112606","url":null,"abstract":"<div><div>CuCo₂S₄ sulfide is directly synthesized on nickel foam (NF) by a two-step solvothermal method. The material forms a nanoparticle array structure on conductive substrate NF. The effects of different morphologies on the electrochemical properties of the conductive and non-conductive CuCo₂S₄ substrates and the internal mechanism of different components were studied. Various microstructures show that CuCo₂S₄/NF provides a large open space and a high specific surface area due to the unique nanostructure, as well as the rich porosity of NF and the support of the overall structure, which provides a rich active site for Faraday reaction, ensures the rapid transfer of ions, and provides a larger specific capacitance for bimetal synergy. The CuCo₂S₄/NF electrode material has A particular capacitance as high as 1013.76 F g⁻¹ at 1 A g⁻¹. In addition, based on the asymmetric supercapacitor composed of CuCo₂S₄/NF as the positive electrode and activated carbon as the negative electrode, it has a high energy density of 44 Wh kg⁻¹ at a power density of 800.0 W kg⁻¹, and the stability is 88.3 % after 10,000 cycles of 8 A g⁻¹.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112606"},"PeriodicalIF":4.3,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143102059","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Impact of Coulomb interactions on the phase transition and electronic structure of Ba2N electride under pressure: A DFT+U+V approach","authors":"Mary A. Mazannikova ,&nbsp;Dmitry M. Korotin ,&nbsp;Vladimir I. Anisimov ,&nbsp;Dmitry Y. Novoselov","doi":"10.1016/j.jpcs.2025.112583","DOIUrl":"10.1016/j.jpcs.2025.112583","url":null,"abstract":"<div><div>We study the electronic structure of the low-dimensional electride Ba<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>N to resolve discrepancies between density functional theory (DFT) predictions and experimental observations of pressure-induced phase transitions. According to the DFT calculations, there is no transition from the <span><math><mrow><mi>P</mi><mover><mrow><mn>3</mn></mrow><mrow><mo>̄</mo></mrow></mover><mi>m</mi><mn>1</mn></mrow></math></span> symmetry metallic phase to the <span><math><mrow><mi>I</mi><mover><mrow><mn>4</mn></mrow><mrow><mo>̄</mo></mrow></mover><mn>2</mn><mi>d</mi></mrow></math></span> phase, while in the experiment this transition is observed at 7 GPa. Using the density functional perturbation theory (DFPT) method, we have calculated the <span><math><mi>U</mi></math></span> and <span><math><mi>V</mi></math></span> parameters of the on-site and inter-site Coulomb interactions. Subsequently, applying the DFT+U+V method, we have found that taking into account the local and non-local interactions allows us to reproduce the metal-semimetal transition and to establish the energy balance that provides the structural transformation from <span><math><mrow><mi>P</mi><mover><mrow><mn>3</mn></mrow><mrow><mo>̄</mo></mrow></mover><mi>m</mi><mn>1</mn></mrow></math></span> to <span><math><mrow><mi>I</mi><mover><mrow><mn>4</mn></mrow><mrow><mo>̄</mo></mrow></mover><mn>2</mn><mi>d</mi></mrow></math></span> observed in the experiment. Therefore, the Coulomb interactions between the electrons, located predominantly in the interstitial voids, are important and lead to a qualitative change in the band structure and to the opening of an indirect gap in the subband corresponding to the electride states.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112583"},"PeriodicalIF":4.3,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143101681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Magnetic field-driven charge carrier dynamics and time-reversal symmetry breaking in individual TI/FM heterostructures (Bi2Se3/Ni80Fe20/p-Si, Bi2Te2Se/Ni80Fe20/p-Si, and TlBiSe2/Ni80Fe20/p-Si) via pump-probe spectroscopy","authors":"Roshani Singh ,&nbsp;Rachana Kumar ,&nbsp;Brahmaranjan Panigrahi ,&nbsp;Arabinda Haldar ,&nbsp;Pramod Kumar","doi":"10.1016/j.jpcs.2025.112594","DOIUrl":"10.1016/j.jpcs.2025.112594","url":null,"abstract":"<div><div>We investigate the ultrafast dynamics of TI (Bi₂Se_3, Bi₂Te₂Se, and TlBiSe₂)/p-Si and TI/FM (Bi₂Se₃/Ni₈₀Fe₂₀/p-Si, Bi₂Te₂Se/Ni₈₀Fe₂₀/p-Si, and TlBiSe₂/Ni₈₀Fe₂₀/p-Si<strong>)</strong> films using time-resolved pump-probe spectroscopy. The ultrafast study reveals that the insertion of Ni₈₀Fe₂₀ in between the TI and p-Si layer leads to decrease in the charge carrier's life time via acceleration in the decay of charge carriers. In addition to this, the study of Bi₂Se₃/Ni₈₀Fe₂₀/p-Si, Bi₂Te₂Se/Ni₈₀Fe₂₀/p-Si, and TlBiSe₂/Ni₈₀Fe₂₀/p-Si films was also carried out under the absence and presence of an external magnetic field. Our study indicates significant broadening in ground state bleaching and excited state absorption on exposure to magnetic field, accompanied with a reduction in absorption intensity and a shift in spectral positions. It is also observed that, the carrier recombination rates are enhanced, and the carrier lifetime decreases in the presence of a magnetic field. These observations are attributed to Zeeman and Rashba spin-orbit effects, leading to electronic state splitting and an increase in the density of states. Our findings are corroborated with static magneto-optic Kerr effect (MOKE) measurements, indicating time-reversal symmetry breaking in topological insulators under the influence of magnetic field.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112594"},"PeriodicalIF":4.3,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143101682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and characterization of chemically functionalized novel smart guar gum xanthate based hydrogel: Swelling, isotherm, kinetics, thermodynamic and reusability studies","authors":"Arbind Chaurasiya ,&nbsp;Poorn Prakash Pande ,&nbsp;Ravi Shankar ,&nbsp;Prateek Khare ,&nbsp;Praveen Kumar ,&nbsp;Navneet Kumar Yadav ,&nbsp;Kajal Kumar Dey","doi":"10.1016/j.jpcs.2025.112584","DOIUrl":"10.1016/j.jpcs.2025.112584","url":null,"abstract":"<div><div>The eco-friendly smart guar gum xanthate-based hydrogel (GGmXHs hydrogel) has been synthesized using a free radical polymerization process via grafting of two monomers <em>viz.,</em> acrylamide and acrylic acid on guar gum xanthate (GGmX) using KPS as an initiator and taking MBA as the crosslinker. Numerous analytical techniques <em>viz.,</em> UV, FTIR, GPC, TGA, SEM, XRD, and EDAX analysis have been used to characterize the synthesized GGmXHs hydrogel. The synthesized GGmXHs hydrogel has been utilized to eliminate the Ni²⁺, Co²⁺ and Cu²⁺ ions from aqueous solutions. The optimal removal percentage has been found to be 91.4, 95.1 and 98.0 for Ni²⁺, Co²⁺ and Cu²⁺ ions respectively. In addition, the swelling of GGmXHs hydrogel was obtained to be 313.6, 436.1 and 483.4 g/g and % WRR has been found to be 67.64, 74.34 and 81.28 % in grey, tap and distilled water, at optimized conditions. The Langmuir isotherm has been studied as most fitted with adsorption capacity of 420.16, 448.43 &amp; 471.69 mg/g for Ni²⁺, Co²⁺ and Cu²⁺ ions respectively. The kinetic studies for the adsorption mechanism suggest pseudo-first order kinetic model with rate constant of −3.9 × 10⁻² min⁻¹ for Ni²⁺, −4.8 × 10⁻² min⁻¹ for Co²⁺, and −6.7 × 10⁻² min⁻¹ for Cu²⁺ ions. The reusability of GGmXHs hydrogel has been studied fourth times and the desorption efficiency has been found to be 88.82, 91.38 and 95.01 % for Ni²⁺, Co²⁺ and Cu²⁺ ions respectively. Finally, GGmXHs hydrogel emerges as an economical adsorbent that is efficient to clean heavy metal ions (HMIs) from wastewater.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112584"},"PeriodicalIF":4.3,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143102056","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biopolymeric separator for capacitors based on porous silicon","authors":"U. León-Silva ,&nbsp;L. Cajero-Sotelo ,&nbsp;M.E. Nicho ,&nbsp;E.E. Antúnez ,&nbsp;J. Escobedo-Alatorre ,&nbsp;J.A. Sandoval-Espino ,&nbsp;J.A. Marbán-Salgado ,&nbsp;M.R. Díaz-Guillén","doi":"10.1016/j.jpcs.2025.112597","DOIUrl":"10.1016/j.jpcs.2025.112597","url":null,"abstract":"<div><div>Biopolymers (BPs) synthesized from corn and chicken waste were studied for the first time as separator in the manufacture of capacitors based on porous silicon (pSi) as metal plate for charge storage. BPs were synthesized using easy, cheap, and sustainable thermochemical processes. The BP films (separators) were characterized by FT-IR, contact angle, surface electrical resistivity and AFM. Devices with the following pSi/BP/pSi configuration were manufactured and characterized by electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV) to determine their performance as capacitors and study the mechanisms that control the process at the pSi/BP interface. Likewise, the charge/discharge process of the devices was observed on an oscilloscope using a resistor-capacitor (RC) circuit. The results obtained show that the devices have the capacity to store energy in the form of an electric field with the contribution of an electrochemical double layer. Likewise, it was found that greater surface roughness and hydrophobicity in the biopolymeric separators allowed a greater energy storage capacity. The capacitance values of the charge/discharge test were in the order of 215, 296 pF, 45 and 47 nF. The synthesized biopolymers have enormous potential for use as separators in the fabrication of pSi-based capacitors.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112597"},"PeriodicalIF":4.3,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143102063","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}