Physica B-condensed Matter最新文献

{"title":"Analysis of dipole interactions in nonequilibrium cubic crystals","authors":"R. Dutta,&nbsp;F. Castles,&nbsp;Y. Hao","doi":"10.1016/j.physb.2025.417287","DOIUrl":"10.1016/j.physb.2025.417287","url":null,"abstract":"<div><div>An alternative methodology is utilized for exploring the impact of mutual interactions between dipolarizable entities with negative static polarizability on the stability of nonequilibrium systems. This approach aims to confirm the minimum allowable limits of the static electric susceptibility determined by the ‘finite crystal method’. In this paper, a classical microscopic model is adopted for point-like dipolarizable entities (a model commonly used for positive polarizability). The study employs the infinite crystal method to explore the behavior of this model within cubic crystals focussing on scenarios involving one entity per primitive cell, where the entities exhibit negative static polarizability. An advantageous aspect of this method is its capability to formulate expressions for the polarizability of any crystal by representing them as infinite lattice sums derived from the plots in reciprocal space.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417287"},"PeriodicalIF":2.8,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070092","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}

{"title":"Development and luminescent properties of Ce3+-doped KNaMg3Zn2-xSi12O30 blue-emitting phosphor via solid-state reaction method for white light-emitting diodes (WLEDs)","authors":"M. Jayachandiran ,&nbsp;M. Divya Bharathi ,&nbsp;Marikumar Rajendran ,&nbsp;Karuppiah Nagaraj","doi":"10.1016/j.physb.2025.417375","DOIUrl":"10.1016/j.physb.2025.417375","url":null,"abstract":"<div><div>A novel series of Ce³⁺-doped KNaMg₃Zn_2-xSi₁₂O₃₀ blue-emitting phosphors, with Ce³⁺ concentrations ranging from 1 to 11 mol%, was synthesized using the solid-state reaction method. Phase formation was confirmed by powder X-ray diffraction (XRD), and photoluminescence (PL) spectroscopy was employed to investigate the luminescent properties. Surface morphology was examined through scanning electron microscopy (SEM). The XRD patterns of the samples closely matched JCPDS card No. 48–0418, indicating successful phase formation. The optical characteristics of the synthesized phosphors were evaluated using emission and excitation spectra, along with decay curves. All the phosphors exhibited a strong blue emission at 441 nm, corresponding to the 5d-4f transition of Ce³⁺ ions. The PL emission spectra revealed an intense peak at 441 nm, resulting from electric dipole transitions upon excitation at 342 nm. The effect of Ce³⁺ concentration on photoluminescence intensity was also investigated, showing an increase in intensity with Ce³⁺ concentration up to 11 mol%, after which a decline was observed due to concentration quenching, attributed to dipole-dipole interactions. The optimized phosphor (11 mol% Ce³⁺), under 342 nm excitation, exhibited Commission Internationale de l'Éclairage (CIE) chromaticity coordinates, correlated color temperature (CCT), and color purity values of (0.1899, 0.1605) and 99.6 %, respectively. These results suggest that the Ce³⁺-doped KNaMg₃Zn_2-xSi₁₂O₃₀ phosphor is a promising candidate for blue phosphors in white light-emitting diode (WLED) applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417375"},"PeriodicalIF":2.8,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143937475","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}

{"title":"Investigation of electrocaloric effect and scaling behavior with correlation of structural, electrical, and impedance properties in Sn-substituted NBT–BT ceramics near MPB","authors":"K.S.K.R. Chandra Sekhar ,&nbsp;G. Sridevi ,&nbsp;M.L.V. Mahesh ,&nbsp;Deepash Shekhar Saini ,&nbsp;Patri Tirupathi","doi":"10.1016/j.physb.2025.417357","DOIUrl":"10.1016/j.physb.2025.417357","url":null,"abstract":"<div><div>The Sn-substituted 0.94 (Na_0.5Bi_0.5TiO₃) – 0.06 (BaTi_1-xSn_xO₃) (x = 0.11, 0.12, and 0.13 mol%) ceramics were synthesized using the conventional solid-state reaction method near the MPB. Rietveld refinement confirmed a single-phase perovskite structure, exhibiting a coexistence of monoclinic (<em>Cc</em>) and tetragonal (<em>P</em>4<em>mm</em>) crystal symmetries. Microstructural analysis through SEM revealed detailed grain distribution and surface morphology, while XPS provided comprehensive insights into elemental compositions, oxidation states, and average binding energies. The introduction of Sn led to a subtle increase in UV absorbance, accompanied by a marginal band gap enhancement. Temperature-dependent dielectric investigations revealed a pronounced impact of Sn substitution on ferro – to antiferro and antiferro – to – paraelectric phase transitions. The frequency dependence of AC conductivity at various temperatures was analyzed using Jonscher's power law. Complex impedance spectra (Cole-Cole plots) were fitted using different bricklayer models to investigate the contributions of grain, grain boundary, and interfacial resistances over a wide temperature range, showing a reduction in the semi-circular arc size and overall resistance due to grain boundary conduction. The electric field- and frequency-dependent P-E loop scaling properties were studied to analyze domain switching and polarization responses. Additionally, temperature-dependent ferroelectric studies were conducted to examine polarization behavior with thermal attenuation and to explore energy storage and electrocaloric properties.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417357"},"PeriodicalIF":2.8,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143941159","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}

{"title":"Domain formation and correlation effects in quenched uniaxial ferroelectrics: A stochastic model perspective","authors":"Olga Y. Mazur ,&nbsp;Yuri A. Genenko ,&nbsp;Leonid I. Stefanovich","doi":"10.1016/j.physb.2025.417360","DOIUrl":"10.1016/j.physb.2025.417360","url":null,"abstract":"<div><div>The stochastic analysis of the polarization domain structures, emerging after quenching from a paraelectric to a ferroelectric state, in terms of the polarization correlation functions and their Fourier transforms is a fast and effective tool of the materials structure characterization. In spite of a significant volume of experimental data accumulated over the last three decades for the model uniaxial ferroelectric triglycine sulfate, there were no theoretical tools to comprehend these data until now. This work summarizes the recent progress in understanding of the experiments by means of the original stochastic model of polarization structure formation based on the Landau-Ginzburg-Devonshire theory and the Gauss random field concept assuming the predominance of the quenched polarization disorder over the thermal fluctuations. The system of integrodifferential equations for correlation functions of random polarization and electric field turns out to be analytically solvable. The model provides explanations to a range of experimental results on the polarization formation kinetics including the time-dependent correlation lengths and correlation functions on the macroscopic spatial and time scales. Notably, it predicts the dependence of the ferroelectric coercive field on the initial disordered state characteristics, which can be controlled by quenching parameters like the initial temperature and the cooling rate, thus paving the way for tailoring the functional properties of the material.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417360"},"PeriodicalIF":2.8,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070094","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}

{"title":"First order magneto-structural transition and large magnetocaloric effect in MnFeNiSi1.5-xAlx intermetallics","authors":"MinJie Ji ,&nbsp;Haicheng Xuan ,&nbsp;CuiCui Hu ,&nbsp;Lina Jiang ,&nbsp;Zhida Han ,&nbsp;Fenghua Chen ,&nbsp;Junwei Qiao","doi":"10.1016/j.physb.2025.417373","DOIUrl":"10.1016/j.physb.2025.417373","url":null,"abstract":"<div><div>MM'X (M, M' = transition metals, X = carbon or boron group elements) intermetallics experiencing magneto-structural transition have great potential in multifunctional applications due to the various magneto-responsive effects. This study introduces a method to finely tune structural transitions in MM'X systems over a broad temperature range. Through systematic analysis of MnFeNiSi_1.5-xAl_x (x = 0.065–0.095) intermetallics, a coupled magneto-structural transition was realized, characterized by the transformation from ferromagnetic TiNiSi-type orthorhombic phase at lower temperatures to paramagnetic Ni₂In-type hexagonal phase at elevated temperatures. A Curie-temperature window ranged from 199 to 328 K is established. The MnFeNiSi_1.435Al_0.065 exhibits superior magnetocaloric performance, characterized by a magnetic entropy change of −28.6 J kg⁻¹ K⁻¹ under an external magnetic field excitation of μ₀ΔH = 5 T. Concurrently, this composition achieves a relative cooling power of 235.5 J/kg under equivalent field conditions, underscoring its potential for advanced refrigeration applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417373"},"PeriodicalIF":2.8,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143941176","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}

{"title":"Phonon transport in pristine and doped plumbene nanoribbon: an equilibrium molecular dynamics study","authors":"Md Rafiqul Islam Rafi ,&nbsp;Md Jahidul Hoq Emon ,&nbsp;Mst Shamim Ara Shawkat ,&nbsp;Samia Subrina","doi":"10.1016/j.physb.2025.417369","DOIUrl":"10.1016/j.physb.2025.417369","url":null,"abstract":"<div><div>Plumbene, a monolayer of lead with buckled honeycomb structure, provides captivating electrical and thermoelectric applications due to its intriguing electrical, mechanical, and thermal characteristics. However, a thorough investigation into the phonon characterization of plumbene nanoribbons (PbNRs) has not yet been conducted. Equilibrium molecular dynamics simulation (EMD) has been utilized in this work to characterize the heat transport of pristine and doped PbNRs that are nanometer in size. We have investigated the thermal conductivity in relation to the nanoribbon's width and temperature. In addition to doping patterns such as single, double, edge, and mixed doping, we have examined the influence of concentrations of carbon, silicon, germanium, and tin doping on the phonon transport of zigzag PbNR nanostructures. This thorough examination of both pristine and doped PbNR offers insightful information into leveraging the prospective implementations of plumbene nanoribbons in thermoelectric-driven nanoelectronics devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417369"},"PeriodicalIF":2.8,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143928356","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}

{"title":"Evaluating the performance of the exchange correlation of the hybrid vdW-DF2, in comparison to rVV10 and PBE functionals: Showcasing the impact on the physical properties of transition metal dichalcogenides","authors":"Magaji Ismail ,&nbsp;Shuaibu Alhassan ,&nbsp;Kabiru Isiyaku Aliyu ,&nbsp;Sadik Garba Abdu ,&nbsp;Mohd Al Saleh Alothoum ,&nbsp;Abdullah F. Al Naim ,&nbsp;Alaaedeen R. Abuzir ,&nbsp;Shehab A. Mansour ,&nbsp;Shehu Aminu Yamusa ,&nbsp;Najeh Rekik","doi":"10.1016/j.physb.2025.417316","DOIUrl":"10.1016/j.physb.2025.417316","url":null,"abstract":"<div><div>Recent investigations have focused on enhancing the modeling of van der Waals (vdW) interactions, particularly through the vdW-DF method. Notably, several advancements in vdW-DF techniques have been introduced, including the PBE+rVV10 approach. These methodologies aim to reduce the discrepancies in binding energies and interaction energy profiles across a specific range of materials, with the intention of achieving broad applicability. However, the effectiveness of these models in relation to energetic materials, such as two-dimensional transition metal dichalcogenides (2D-TMDCs), remains unexamined. The distinctive characteristics of these materials, including their direct band gap, high carrier mobility, excellent stability, and availability, have garnered significant interest in contemporary research. In this study, density functional theory (DFT), as applied within the Quantum ESPRESSO framework, was employed to investigate the impact of the hybrid van der Waals density functional (vdW-DF2) in relation to the rVV10 and Perdew–Burke–Ernzerhof (PBE) correlation potentials. Our results reveal that the implementation of the vdW-DF2 functional significantly affects the characteristics of the compound MoX₂ (where X = S, Se, Te) by alleviating the overestimation of lattice parameters associated with other functionals. Our results reveal that the lattice parameters a and c exhibit variation across different functionals. The PBE functional predicts values of a = 3.68 Å and c = 13.37 Å for MoS₂, while the vdW-DF2 functional provides a = 3.161 Å and c = 12.296 Å, resulting in relative differences (da, dc) of 0.032 and 0.049, respectively. A similar pattern is noted for MoSe₂ where PBE yields a = 3.31 Å and c = 13.00 Å, in contrast to vdW-DF2, which gives a = 3.293 Å and c = 12.918 Å, leading to relative differences of 0.091 and 0.140, respectively. In the case of MoTe₂ PBE estimates a = 3.87 Å and c = 13.91 Å, while vdW-DF2 reports a = 3.551 Å and c = 13.817 Å, with relative differences of 0.881 and 1.095, respectively. In terms of electronic and elastic properties, we demonstrated that the PBE functional reveals superior performance compared to its counterparts. Our findings regarding optical properties provide insights into the material’s suitability for photodetection applications. Interestingly, the results derived from the PBE functional were found to align well with existing experimental data.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417316"},"PeriodicalIF":2.8,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143937478","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}

{"title":"Nonlinear lattice parameter–concentration relationship and its role in microstructural evolution of alloys","authors":"Jeonghwan Lee ,&nbsp;Yulan Li ,&nbsp;Shenyang Hu ,&nbsp;Kunok Chang","doi":"10.1016/j.physb.2025.417289","DOIUrl":"10.1016/j.physb.2025.417289","url":null,"abstract":"<div><div>Elastic interactions are a key driving force in microstructural evolution. While conventional phase-field models typically employ Vegard’s law — assuming a linear dependence of lattice parameters on solute concentration — this approximation breaks down in concentrated alloys, where the relationship becomes inherently nonlinear. In this work, we develop an advanced phase-field model that explicitly incorporates nonlinear elastic interactions by capturing the nonlinear dependence of lattice parameters on concentration. This enhanced formulation reveals that such nonlinearities can substantially alter the equilibrium concentration profiles, leading to more accurate predictions of microstructural behavior.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417289"},"PeriodicalIF":2.8,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143931948","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}

{"title":"Micron scale scanning imaging and diagnostics of natural and treated diamond with nitrogen-vacancy centers as a probe","authors":"Valentina V. Yakovleva ,&nbsp;Kirill V. Likhachev ,&nbsp;Ivan V. Ilyin ,&nbsp;Marina V. Muzafarova ,&nbsp;Anna P. Bundakova ,&nbsp;Roman A. Babunts ,&nbsp;Sergey V. Titkov ,&nbsp;Pavel G. Baranov","doi":"10.1016/j.physb.2025.417374","DOIUrl":"10.1016/j.physb.2025.417374","url":null,"abstract":"<div><div>Micron scale scanning imaging and diagnostics of diamonds of various origin using nitrogen-vacancy NV centers as a probe are presented. Natural plastically deformed crystals, natural cryptocrystalline aggregates (carbonado), treated crystal of type IIa, HPHT diamond bulk crystal and sintered compact were studied with photoluminescence (PL) and optically detected magnetic resonance (ODMR) spectroscopy based on a scanning confocal microscope.</div><div>NV⁻ centers carry information about the local properties of diamonds, such as the concentration of NV⁻ centers, their charge states, stresses and strains at the location of the NV⁻ center, the coherent properties of NV⁻ centers, and the interaction of these centers with donor nitrogen. The distribution of local stress and strain was obtained from the splitting of the ODMR line of NV⁻ centers in zero magnetic field. The average distance between NV⁻ center and nitrogen donors (P1 centers) and the local nitrogen concentration were estimated by ratio of satellite and central lines intensities in ODMR spectra in zero magnetic field, where the satellite lines are formed (in case of high concentrations of nitrogen donors) by the interaction of NV⁻ centers with single P1 centers and P1-P1 pairs. The magnetic field application causes an additional ODMR lines splitting which makes it possible to define the degree of mutual microcrystals orientation in cryptocrystalline aggregates. Information on the local distribution of the two NV center charge states, neutrally charged NV⁰ and negatively charged NV⁻ was obtained. The ratio of the NV center charge states is of fundamental interest for the applications of NV centers in sensorics and as an element base for quantum computing.</div><div>Confocal 3D scanning of PL- and ODMR-signals of NV centers allows us to reveal their space distribution within natural and treated diamonds and to obtain micron-scale images of internal structure.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417374"},"PeriodicalIF":2.8,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070024","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}

{"title":"Magnetoelectric coupling mechanism in metal-organics [CH3NH3][Co(HCOO)3]: Dzyaloshinsky-Moriya role","authors":"Le Xiong","doi":"10.1016/j.physb.2025.417371","DOIUrl":"10.1016/j.physb.2025.417371","url":null,"abstract":"<div><div>The multiferroic properties of metal-organic framework [CH₃NH₃][Co(HCOO)₃] have been experimentally found and studied for a long time. As for the direct correlation between magnetic and electric orders, it is still absent in theory. In this letter, we propose a new spin model with Dzyaloshinsky-Moriya interaction to strictly confirm the experimental findings by quantum Green's function method. The spontaneous electric polarization <em>P</em> is related with long-range spin ordering. The magnetization <em>M</em> slowly decreases to zero with increasing temperature <em>T</em> (<em>T</em>_<em>c</em> = 20 K), regardless of magnetic field <em>B</em>. Meanwhile, we also find that magnetization <em>M</em> as a function of magnetic field <em>B</em> demonstrates a linear relationship at fixed temperature <em>T</em>. The calculated polarization <em>ΔP</em> (<span><math><mrow><mo>Δ</mo><msub><mi>P</mi><mi>max</mi></msub><mspace></mspace><mtext>equals</mtext><mspace></mspace><mtext>to</mtext></mrow></math></span> 0.08588 <span><math><mrow><mi>μ</mi><mi>C</mi><mo>/</mo><msup><mi>m</mi><mn>2</mn></msup></mrow></math></span>) is found in experiments.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417371"},"PeriodicalIF":2.8,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143937865","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}