Physica B-condensed Matter最新文献

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Sonochemically synthesized integrated silver-tin oxide nanostructure for enhanced photocatalytic applications 超声化学合成集成氧化银锡纳米结构增强光催化应用
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-06-30 DOI: 10.1016/j.physb.2025.417548
Dilip Sao , Rajesh Mandal , Somnath Mahato , Partha Sarathi Das , Gopinath Roy , Bholanath Panda , Debasis Dhak , Probodh K. Kuiri , Biswanath Mukherjee , Rajib Nath
{"title":"Sonochemically synthesized integrated silver-tin oxide nanostructure for enhanced photocatalytic applications","authors":"Dilip Sao ,&nbsp;Rajesh Mandal ,&nbsp;Somnath Mahato ,&nbsp;Partha Sarathi Das ,&nbsp;Gopinath Roy ,&nbsp;Bholanath Panda ,&nbsp;Debasis Dhak ,&nbsp;Probodh K. Kuiri ,&nbsp;Biswanath Mukherjee ,&nbsp;Rajib Nath","doi":"10.1016/j.physb.2025.417548","DOIUrl":"10.1016/j.physb.2025.417548","url":null,"abstract":"<div><div>Plasmon-mediated metal oxide nanostructures have emerged as potential materials for advanced wastewater treatment due to their superior optical and catalytic properties. In this study, silver-tin oxide (Ag-SnO<sub>2</sub>) nanocomposites (NCs) were synthesized using a simple, low-cost sonochemical method. The structural characterization confirmed that the resulting nanocomposites consists of SnO<sub>2</sub> nanoparticles (∼40 nm) having tetragonal-phase combined with face-centred cubic Ag nanoparticles (∼20 nm). Raman and XPS data showed a significant reduction (∼80 %) in oxygen vacancies in the nanocomposite with increased Ag content. Under UV light irradiation (365 nm, 450 W/m<sup>2</sup>), the Ag-SnO<sub>2</sub> composites exhibited outstanding photocatalytic activity, degrading up to 94 % of Methylene blue (MB) dye pollutants, outperforming efficiency of pristine SnO<sub>2</sub> (74 %). This enhancement is attributed to more efficient charge carrier generation and suppressed electron-hole recombination, driven by the presence of Ag nanoparticles. Moreover, scavenger experiments were carried out to examine and identify the role played by different reactive oxygen species in the photocatalytic degradation of dyes. These results highlight Ag-SnO<sub>2</sub> NCs as promising and scalable photocatalyst for next-generation environmental remediation technologies.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417548"},"PeriodicalIF":2.8,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535023","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}
引用次数: 0
Cost-effective synthesized Ce-doped ZnO nanoflowers for efficient photocatalytic dye degradation 高效光催化降解染料的高性价比合成ce掺杂ZnO纳米花
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-06-30 DOI: 10.1016/j.physb.2025.417545
Ümmühan Akın , Hamide Avcı , Raşit Aydın , Abdullah Akkaya , Osman Kahveci , Bünyamin Şahin , Enise Ayyıldız
{"title":"Cost-effective synthesized Ce-doped ZnO nanoflowers for efficient photocatalytic dye degradation","authors":"Ümmühan Akın ,&nbsp;Hamide Avcı ,&nbsp;Raşit Aydın ,&nbsp;Abdullah Akkaya ,&nbsp;Osman Kahveci ,&nbsp;Bünyamin Şahin ,&nbsp;Enise Ayyıldız","doi":"10.1016/j.physb.2025.417545","DOIUrl":"10.1016/j.physb.2025.417545","url":null,"abstract":"<div><div>In this study, we present the synthesis and characterisation of Ce-doped ZnO nanostructures utilizing the SILAR approach. The effect of Ce-doping on the structure, optical, electrical, and photocatalytic activity of ZnO nanoflowers was investigated in detail. Microscope images confirmed that the ZnO nanoparticles had a nanoflower-like shape. Mapping analysis confirmed that the Ce ions were uniformly distributed in the ZnO matrix. The incorporation of Ce influenced the material's surface features, leading to an increase in surface roughness. The diffraction result showed that the size of the crystals increased from 57.3 to 60.3 nm with 5.0 % Ce-doping. The FTIR spectra of the samples showed the Ce–O bonds in the region of 510–1000 cm<sup>−1</sup>. Systematic reduction of the band gap from 3.24 to 3.05 eV was observed with increasing concentration of Ce from 0.0 to 5.0 %. It was also found that the surface roughness also affected the electrical properties and increased the specific contact resistance with Ce doping. Furthermore, the photocatalytic activity of the nanoparticles was also investigated for the degradation of methylene blue under UV-light irradiation. The turnover number and turnover frequency were also determined to rank the catalytic activity of the fabricated nanoparticles. The results indicated that 3.0 % Ce-doping enhanced the photocatalytic activity and degraded 95.8 % MB within 120 min. These findings indicate that cerium-doped ZnO shows great potential as an effective material for environmental purification processes.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417545"},"PeriodicalIF":2.8,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144523849","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}
引用次数: 0
Scalable bilayer-absorber strategy with integrated perovskite layer for high-efficiency PbS quantum dot solar cells 高效PbS量子点太阳能电池中集成钙钛矿层的可扩展双层吸收策略
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-06-30 DOI: 10.1016/j.physb.2025.417547
Qoteyba Aouni , Hichem Bencherif , Mohamed Abbas , Shaeen Kalathil , Souhil Kouda , Alaeddine Zereg , P. Sasikumar
{"title":"Scalable bilayer-absorber strategy with integrated perovskite layer for high-efficiency PbS quantum dot solar cells","authors":"Qoteyba Aouni ,&nbsp;Hichem Bencherif ,&nbsp;Mohamed Abbas ,&nbsp;Shaeen Kalathil ,&nbsp;Souhil Kouda ,&nbsp;Alaeddine Zereg ,&nbsp;P. Sasikumar","doi":"10.1016/j.physb.2025.417547","DOIUrl":"10.1016/j.physb.2025.417547","url":null,"abstract":"<div><div>This work presents a bilayer-absorber strategy to enhance the performance of PbS-TBAI quantum dot (QD) solar cells by addressing the critical challenge of interface recombination at the electron transport layer (ETL)/absorber junction. Although QD solar cells offer advantages such as tunable bandgaps, strong light absorption, and cost-effective fabrication, their efficiency remains limited by interfacial losses. To mitigate this, we introduce a FASnI<sub>3</sub> perovskite interfacial layer (IPL), which not only passivates defects and improves band alignment but also serves as a secondary absorber, extending photon harvesting up to ∼885 nm and boosting charge generation. Coupled with Zn(O<sub>0.3</sub>S<sub>0.7</sub>) as the ETL, the device demonstrates enhanced charge extraction and reduced resistive losses. Numerical simulations reveal significant improvements in Quasi-Fermi Level Splitting (<em>QFLS</em>), photoluminescence quantum yield (<em>PLQY</em>), suppressed recombination losses, and increased open-circuit voltage (<em>V</em><sub><em>OC</em></sub>). The optimized device achieves a power conversion efficiency (<em>PCE</em>) of 22.51 %, compared to 9.56 % for the conventional structure, underscoring the dual role of the FASnI<sub>3</sub> layer in both passivation and active light absorption. These findings highlight the potential of bilayer-absorber and interfacial engineering strategies for realizing high-efficiency hybrid QD solar cells.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417547"},"PeriodicalIF":2.8,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144556770","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}
引用次数: 0
Wideband near-infrared luminescence in Al5BO9: Cr3+, Ga3+ phosphor for near-infrared spectroscopy application 宽带近红外发光在Al5BO9: Cr3+, Ga3+荧光粉近红外光谱中的应用
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-06-28 DOI: 10.1016/j.physb.2025.417544
Zhaoyi Liu , Zongliang Xiao , Yuhao Xiao , Gan Wan , Yun Gu , Niwang Tang , Yongchao Wei , Xi Guo , Lei Han , Weizhen Liu
{"title":"Wideband near-infrared luminescence in Al5BO9: Cr3+, Ga3+ phosphor for near-infrared spectroscopy application","authors":"Zhaoyi Liu ,&nbsp;Zongliang Xiao ,&nbsp;Yuhao Xiao ,&nbsp;Gan Wan ,&nbsp;Yun Gu ,&nbsp;Niwang Tang ,&nbsp;Yongchao Wei ,&nbsp;Xi Guo ,&nbsp;Lei Han ,&nbsp;Weizhen Liu","doi":"10.1016/j.physb.2025.417544","DOIUrl":"10.1016/j.physb.2025.417544","url":null,"abstract":"<div><div>Cr<sup>3+</sup>-activated near-infrared (NIR) light sources have witnessed substantial application in night vision and biomedical imaging. However, enhancing the emission efficiency and thermostability of Cr<sup>3+</sup>-doped NIR emitting materials remains a challenge. Herein, Al<sub>5</sub>BO<sub>9</sub>: Cr<sup>3+</sup>, Ga<sup>3+</sup> phosphor was synthesized via the solid-state sintering methodology. Upon 400 nm photoexcitation, the developed phosphor emitted a narrow band at 697 nm accompanied by a broad NIR profile peaking at 750 nm. Remarkably, the system achieved an optimal internal quantum efficiency (IQE) of 61.45 %, and superior thermostability (83.1 % @ 373 K) relative to ambient conditions. The prototype of a packaged NIR phosphor-converted LED (pc-LED) revealed that the Al<sub>5</sub>BO<sub>9</sub>: Cr<sup>3+</sup>, Ga<sup>3+</sup> phosphor delivered 140 mW NIR radiation power at 320 mA driving current, and the corresponding photoelectric conversion efficiency reached 13.65 %. The performance of the packaged NIR pc-LED in practical demonstrations further substantiated the phosphor's potential for application in biological imaging and NIR night vision, highlighting its promising prospects.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417544"},"PeriodicalIF":2.8,"publicationDate":"2025-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144518160","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}
引用次数: 0
Corrigendum to ‘Neutron diffraction study on the deuterium composition of nickel deuteride at high temperatures and high pressures’ [Phys. B Condens. Matter. 587 (2020) 412153] 《高温高压下氘化镍氘组成的中子衍射研究》的勘误表[物理学报]。B提供者。物质。587 (2020)412153]
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-06-28 DOI: 10.1016/j.physb.2025.417234
Hiroyuki Saitoh , Akihiko Machida , Takanori Hattori , Asami Sano-Furukawa , Ken-ichi Funakoshi , Toyoto Sato , Shin-ichi Orimo , Katsutoshi Aoki
{"title":"Corrigendum to ‘Neutron diffraction study on the deuterium composition of nickel deuteride at high temperatures and high pressures’ [Phys. B Condens. Matter. 587 (2020) 412153]","authors":"Hiroyuki Saitoh ,&nbsp;Akihiko Machida ,&nbsp;Takanori Hattori ,&nbsp;Asami Sano-Furukawa ,&nbsp;Ken-ichi Funakoshi ,&nbsp;Toyoto Sato ,&nbsp;Shin-ichi Orimo ,&nbsp;Katsutoshi Aoki","doi":"10.1016/j.physb.2025.417234","DOIUrl":"10.1016/j.physb.2025.417234","url":null,"abstract":"","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"714 ","pages":"Article 417234"},"PeriodicalIF":2.8,"publicationDate":"2025-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144501098","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}
引用次数: 0
Structural, optical and electrical characterization of L-alanine doped KDP crystal for NLO application: An experimental and quantum computational study 用于NLO应用的l -丙氨酸掺杂KDP晶体的结构、光学和电学表征:实验和量子计算研究
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-06-28 DOI: 10.1016/j.physb.2025.417543
Md Anisur Rahman , Jiban Podder
{"title":"Structural, optical and electrical characterization of L-alanine doped KDP crystal for NLO application: An experimental and quantum computational study","authors":"Md Anisur Rahman ,&nbsp;Jiban Podder","doi":"10.1016/j.physb.2025.417543","DOIUrl":"10.1016/j.physb.2025.417543","url":null,"abstract":"<div><div>A semi-organic crystal was synthesized by doping potassium dihydrogen phosphate (KDP) with L-alanine (LA) using the slow evaporation technique. Rietveld refinement confirmed the absence of any secondary phases in the LA-doped KDP (LA-KDP) crystals. The optical band gap and Urbach energy, derived from UV–Vis transmittance spectra, indicated improved optical transparency due to LA doping. Nonlinear optical (NLO) properties were evaluated using Miller's rule, showing a rise in third-order susceptibility χ<sup>(3)</sup> from 0.42 × 10<sup>−13</sup> to 3.68 × 10<sup>−13</sup> esu and a 2.18-fold increase in NLO susceptibility compared to pure KDP. Quantum chemical calculations were further used to assess the NLO parameters, including dipole moment (μ), linear polarizability (α), and hyperpolarizabilities (β and γ). Density functional theory (DFT) analysis provided insights into the HOMO–LUMO gap and electronic transitions. These experimental and theoretical results confirm the superior NLO performance of LA-KDP crystals for opto-electronic device and photonic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417543"},"PeriodicalIF":2.8,"publicationDate":"2025-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144548967","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}
引用次数: 0
Kondo s–d exchange in the CuO2 plane as the long-sought interaction determining Tc in cuprates CuO2平面上的Kondo s-d交换是长期寻找的决定铜酸盐中Tc的相互作用
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-06-27 DOI: 10.1016/j.physb.2025.417509
Todor M. Mishonov , Nedeltcho I. Zahariev , Hassan Chamati , Albert M. Varonov
{"title":"Kondo s–d exchange in the CuO2 plane as the long-sought interaction determining Tc in cuprates","authors":"Todor M. Mishonov ,&nbsp;Nedeltcho I. Zahariev ,&nbsp;Hassan Chamati ,&nbsp;Albert M. Varonov","doi":"10.1016/j.physb.2025.417509","DOIUrl":"10.1016/j.physb.2025.417509","url":null,"abstract":"<div><div>The well-known Pavarini et al. (2001) [ <span><span>Phys. Rev. Lett. <strong>87], 047003 (2001)</strong></span><svg><path></path></svg></span> correlation between the critical temperature <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi><mo>,</mo><mspace></mspace><mi>max</mi></mrow></msub></math></span> and the shape of the Fermi contour of optimally hole-doped cuprates is explained within the framework of the BCS theory with Kondo exchange interaction serving as a pairing mechanism. The strong influence of the relative position of the Cu4<span><math><mi>s</mi></math></span> level with respect to the Cu3<span><math><msub><mrow><mi>d</mi></mrow><mrow><msup><mrow><mi>x</mi></mrow><mrow><mn>2</mn></mrow></msup><mo>−</mo><msup><mrow><mi>y</mi></mrow><mrow><mn>2</mn></mrow></msup></mrow></msub></math></span> level on the critical temperature <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span> reveals the importance of the <span><math><mi>s</mi></math></span>-<span><math><mi>d</mi></math></span> hybridization of the conduction. This hybridization is proportional to the <span><math><mi>s</mi></math></span>-<span><math><mi>d</mi></math></span> exchange scattering amplitude between the conduction electrons — the mechanism of <span><math><mi>d</mi></math></span>-wave pairing in the CuO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> plane. In other words, the Kondo interaction considered as a pairing mechanism in the CuO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> plane provides a natural explanation of the correlation between the critical temperature and the shape of the Fermi contour. This result suggests that the long-sought pairing mechanism in high-<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span> superconducting cuprates has possibly been found and that the Kondo exchange interaction as a property of strongly correlated quantum matter deserves further attention in the physics of layered cuprates. To test the developed theoretical scheme, we explored in detail the recent results of the scanned Josephson modulation microscopy experiment of the modulation of the order parameter due to apex distance super-modulation. Our analysis shows a satisfactory agreement between our theory and the named experiment.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417509"},"PeriodicalIF":2.8,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580097","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}
引用次数: 0
Corrigendum to ‘Analysis of dipole interactions in nonequilibrium cubic crystals’ [J. Phys. B Condens. Matter 713 (2025) 417287] 非平衡立方晶体中偶极相互作用分析的勘误表[J]。理论物理。B提供者。物质713 (2025)417287]
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-06-27 DOI: 10.1016/j.physb.2025.417536
R. Dutta, Y. Hao
{"title":"Corrigendum to ‘Analysis of dipole interactions in nonequilibrium cubic crystals’ [J. Phys. B Condens. Matter 713 (2025) 417287]","authors":"R. Dutta,&nbsp;Y. Hao","doi":"10.1016/j.physb.2025.417536","DOIUrl":"10.1016/j.physb.2025.417536","url":null,"abstract":"","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"714 ","pages":"Article 417536"},"PeriodicalIF":2.8,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144501099","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}
引用次数: 0
RDF, IR deconvolution, bulk modulus-molar volume and shielding parameters of some tellurite glasses 某些碲玻璃的RDF、红外反褶积、体积模量-摩尔体积和屏蔽参数
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-06-27 DOI: 10.1016/j.physb.2025.417535
R. El-Mallawany , M.S. Gaafar , Hesham, A. Afifi , Eman, A. Mwafy , A.M. Ghonaim
{"title":"RDF, IR deconvolution, bulk modulus-molar volume and shielding parameters of some tellurite glasses","authors":"R. El-Mallawany ,&nbsp;M.S. Gaafar ,&nbsp;Hesham, A. Afifi ,&nbsp;Eman, A. Mwafy ,&nbsp;A.M. Ghonaim","doi":"10.1016/j.physb.2025.417535","DOIUrl":"10.1016/j.physb.2025.417535","url":null,"abstract":"<div><div>The motivation and novelty of this work are to analyze the RDF for every sample in the glass series: 80TeO<sub>2</sub> − (20-X) WO<sub>3</sub> − XNb<sub>2</sub>O<sub>5</sub> have and x = 0.0, 1.0, 3.0, 5.0, 7.0, and 10.0 mol %. Radial distribution function (RDF) and its Gaussian fitting was used to represent the N4<sub>(X-ray)</sub>. Structure parameters have been accomplished. IR deconvoluted spectra of the glass system have been achieved. The logarithmic relation between experimental bulk modulus K<sub>exp</sub> and molar volume V<sub>m</sub>{K<sub>exp</sub> = <span><math><mrow><msubsup><mi>V</mi><mi>m</mi><mrow><mo>−</mo><mi>α</mi></mrow></msubsup></mrow></math></span> } has been achieved for every glass sample in the series. Furthermore, the relations; (K<sub>exp</sub> &amp; V<sub>m</sub>), (K<sub>exp</sub> &amp; α), and (V<sub>m</sub> &amp; α) were studied. The average atomic ring diameter (ℓ) has been calculated by using the ring deformation model. Moreover, shielding parameters have been calculated. Based on the above, our investigation showed the high shielding properties to gamma photons.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417535"},"PeriodicalIF":2.8,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534980","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}
引用次数: 0
First-principles investigation of Raman and infrared spectra in MgTa2O6 MgTa2O6的拉曼光谱和红外光谱第一性原理研究
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-06-27 DOI: 10.1016/j.physb.2025.417530
R. Vali
{"title":"First-principles investigation of Raman and infrared spectra in MgTa2O6","authors":"R. Vali","doi":"10.1016/j.physb.2025.417530","DOIUrl":"10.1016/j.physb.2025.417530","url":null,"abstract":"<div><div>The Raman and infrared spectra of MgTa<sub>2</sub>O<sub>6</sub> have been studied using density functional perturbation theory. A partial symmetry reassignment of the available experimental data has been proposed, using the theoretical results. We found that some infrared-active modes of the A<sub>2u</sub> and E<sub>u</sub> symmetries exhibit an unusual negative LO-TO splitting. Furthermore, the lattice dynamical properties such as Born effective charges, oscillator strengths, and dielectric permittivity tensors are also provided. In both directions, parallel to the tetragonal c-axis and perpendicular to it, a low-frequency mode provides the primary ionic contribution to the dielectric permittivity tensor. The calculated static dielectric constant is in excellent agreement with the experimental value.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417530"},"PeriodicalIF":2.8,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144517222","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}
引用次数: 0
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