Pub Date : 2026-01-12DOI: 10.1016/j.physb.2026.418274
R.Ya. Stetsiv , O.V. Velychko
We examine one-dimensional systems with hydrogen bonds using quantum lattice gas model. Short-range correlations between protons, their inter-bond hopping, as well as their transfer along the hydrogen bonds with two-minima local anharmonic potential are taken into account. The energy spectrum and the dynamic structure factor are calculated at temperature using the exact diagonalization method for a finite one-dimensional system with periodic boundary conditions. We obtain a gap in the frequency spectrum of the dynamic structure factor in the ordered charge-density-wave phase (CDW) at half-filled proton positions (density ), which confirms the presence of such a phase. The obtained gapless spectrum of the at confirms the possibility of the appearance of the superfluid (SF) phase of a proton conductor.
{"title":"Dynamic structure factor of one-dimensional proton conductors","authors":"R.Ya. Stetsiv , O.V. Velychko","doi":"10.1016/j.physb.2026.418274","DOIUrl":"10.1016/j.physb.2026.418274","url":null,"abstract":"<div><div>We examine one-dimensional systems with hydrogen bonds using quantum lattice gas model. Short-range correlations between protons, their inter-bond hopping, as well as their transfer along the hydrogen bonds with two-minima local anharmonic potential are taken into account. The energy spectrum and the dynamic structure factor are calculated at temperature <span><math><mrow><mi>T</mi><mo>=</mo><mn>0</mn></mrow></math></span> using the exact diagonalization method for a finite one-dimensional system with periodic boundary conditions. We obtain a gap in the frequency spectrum of the dynamic structure factor <span><math><mrow><mi>S</mi><mrow><mo>(</mo><mi>k</mi><mo>,</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span> in the ordered charge-density-wave phase (CDW) at half-filled proton positions (density <span><math><mrow><mi>ρ</mi><mo>=</mo><mn>0</mn><mo>.</mo><mn>5</mn></mrow></math></span>), which confirms the presence of such a phase. The obtained gapless spectrum of the <span><math><mrow><mi>S</mi><mrow><mo>(</mo><mi>k</mi><mo>,</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span> at <span><math><mrow><mi>ρ</mi><mo>=</mo><mn>0</mn><mo>.</mo><mn>25</mn></mrow></math></span> confirms the possibility of the appearance of the superfluid (SF) phase of a proton conductor.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418274"},"PeriodicalIF":2.8,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978740","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}
Pub Date : 2026-01-12DOI: 10.1016/j.physb.2026.418270
Shaorong Li , Lin Zhang , Xiaozhi Wu , Huaze Zhu , Chuhan Cao , Wenzhi Shen , Tongtong Tian , Huan Wu , Shengqiang Ma
This study reveals the generalized stacking fault energy (GSFE) characteristics and their underlying mechanisms governing the mechanical behavior of wz-GaN using density functional theory (DFT). The GSFE surfaces were calculated and constructed for the basal c-plane {0001} and the prismatic m-plane {} slip systems. Furthermore, the influence of ±10 % strain on basal Shuffle type slip was investigated. The findings indicate that wz-GaN inherently exhibits brittle ionic characteristics with significant anisotropy in planes containing the c-axis. The {0001}<10 0> slip system shows the lowest unstable/stable stacking fault energy due to the presence of type-II stacking fault, exhibiting the optimal plastic response. The Shuffle type GSFE is generally lower than Glide type GSFE in other slip systems, with the {10 0}< > slip system exhibiting the lowest Shuffle type GSFE and optimal plasticity. The analysis of half-width and γus/γsf ratio demonstrates pronounced dislocation dissociation in Glide type slips, facilitating stacking fault formation, with the Glide type {10 0}< > system exhibiting maximum dissociation tendency. Strain engineering can significantly modulate material ductility. Compressive strain along [] linearly enhances ductility, while tensile strain along [] has a positive effect on the ductility of the {0001}< > slip system. Biaxial strain improves plasticity regardless of tension or compression, with the largest plasticity gain observed under 10 % biaxial compression. Changes in the bond angle within the slip plane alter the positions of the unstable and stable stacking fault energies along asymmetric slip paths. Tailored slip planes and strain fields enable ductile wz-GaN, and guiding plastic deformation strategies.
{"title":"First-principles study of mechanical properties, generalized stacking fault energy and strain effects in wurtzite GaN","authors":"Shaorong Li , Lin Zhang , Xiaozhi Wu , Huaze Zhu , Chuhan Cao , Wenzhi Shen , Tongtong Tian , Huan Wu , Shengqiang Ma","doi":"10.1016/j.physb.2026.418270","DOIUrl":"10.1016/j.physb.2026.418270","url":null,"abstract":"<div><div>This study reveals the generalized stacking fault energy (GSFE) characteristics and their underlying mechanisms governing the mechanical behavior of <em>wz</em>-GaN using density functional theory (DFT). The GSFE surfaces were calculated and constructed for the basal c-plane {0001} and the prismatic m-plane {<span><math><mrow><mn>10</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>0</mn></mrow></math></span>} slip systems. Furthermore, the influence of ±10 % strain on basal Shuffle type slip was investigated. The findings indicate that <em>wz</em>-GaN inherently exhibits brittle ionic characteristics with significant anisotropy in planes containing the c-axis. The {0001}<10 <span><math><mrow><mover><mn>1</mn><mo>‾</mo></mover></mrow></math></span> 0> slip system shows the lowest unstable/stable stacking fault energy due to the presence of type-II stacking fault, exhibiting the optimal plastic response. The Shuffle type GSFE is generally lower than Glide type GSFE in other slip systems, with the {10<span><math><mrow><mover><mn>1</mn><mo>‾</mo></mover></mrow></math></span> 0}<<span><math><mrow><mover><mn>1</mn><mo>‾</mo></mover><mn>2</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>0</mn></mrow></math></span> > slip system exhibiting the lowest Shuffle type GSFE and optimal plasticity. The analysis of half-width and <em>γ</em><sub>us</sub>/<em>γ</em><sub>sf</sub> ratio demonstrates pronounced dislocation dissociation in Glide type slips, facilitating stacking fault formation, with the Glide type {10 <span><math><mrow><mover><mn>1</mn><mo>‾</mo></mover></mrow></math></span> 0}<<span><math><mrow><mover><mn>1</mn><mo>‾</mo></mover><mn>2</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>3</mn></mrow></math></span> > system exhibiting maximum dissociation tendency. Strain engineering can significantly modulate material ductility. Compressive strain along [<span><math><mrow><mover><mn>1</mn><mo>‾</mo></mover><mn>2</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>0</mn></mrow></math></span>] linearly enhances ductility, while tensile strain along [<span><math><mrow><mover><mn>1</mn><mo>‾</mo></mover><mover><mn>1</mn><mo>‾</mo></mover><mn>20</mn></mrow></math></span>] has a positive effect on the ductility of the {0001}< <span><math><mrow><mover><mn>1</mn><mo>‾</mo></mover><mn>2</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>0</mn></mrow></math></span> > slip system. Biaxial strain improves plasticity regardless of tension or compression, with the largest plasticity gain observed under 10 % biaxial compression. Changes in the bond angle within the slip plane alter the positions of the unstable and stable stacking fault energies along asymmetric slip paths. Tailored slip planes and strain fields enable ductile <em>wz</em>-GaN, and guiding plastic deformation strategies.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418270"},"PeriodicalIF":2.8,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978660","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}
Pub Date : 2026-01-10DOI: 10.1016/j.physb.2026.418269
B.E. Maldonado-Villa , K.A. Rodríguez-Magdaleno , R.V.H. Hahn , C.A. Duque , David B. Hayrapetyan , R.L. Restrepo , M.E. Mora-Ramos , J.C. Martínez-Orozco
In this study, the linear and nonlinear optical absorption coefficients of a GaAs/AlGaAs core–shell quantum ring are analyzed under the influence of external electric and magnetic fields. The system is modeled within the effective mass approximation, assuming parabolic energy bands and axial symmetry. The envelope function equation is solved using the finite element method. Variations in energy levels, dipole matrix elements, and absorption coefficients are examined as functions of electric and magnetic field strengths. The results reveal that the electric field induces a noticeable blueshift in the transition energies. Similarly, the magnetic field also produces a significant blueshift. The combined effect of electric and magnetic fields enables tunable resonance peaks in the absorption spectrum, highlighting the potential of this system for applications in optoelectronic devices such as photodetectors and optical sensors operating in the terahertz range of the electromagnetic spectrum.
{"title":"Linear and nonlinear optical absorption coefficients of a GaAs/AlGaAs core-shell toroidal quantum ring under electric and magnetic fields","authors":"B.E. Maldonado-Villa , K.A. Rodríguez-Magdaleno , R.V.H. Hahn , C.A. Duque , David B. Hayrapetyan , R.L. Restrepo , M.E. Mora-Ramos , J.C. Martínez-Orozco","doi":"10.1016/j.physb.2026.418269","DOIUrl":"10.1016/j.physb.2026.418269","url":null,"abstract":"<div><div>In this study, the linear and nonlinear optical absorption coefficients of a GaAs/AlGaAs core–shell quantum ring are analyzed under the influence of external electric and magnetic fields. The system is modeled within the effective mass approximation, assuming parabolic energy bands and axial symmetry. The envelope function equation is solved using the finite element method. Variations in energy levels, dipole matrix elements, and absorption coefficients are examined as functions of electric and magnetic field strengths. The results reveal that the electric field induces a noticeable blueshift in the transition energies. Similarly, the magnetic field also produces a significant blueshift. The combined effect of electric and magnetic fields enables tunable resonance peaks in the absorption spectrum, highlighting the potential of this system for applications in optoelectronic devices such as photodetectors and optical sensors operating in the terahertz range of the electromagnetic spectrum.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418269"},"PeriodicalIF":2.8,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978657","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}
CdS (CdZnS) films and CdS (CdZnS)/Si heterojunctions is prepared by the chemical bath deposition method, and then their photoelectric characteristics is investigated. The results show that annealing and Zn doping increase the bandgap width, which results in the shifts of the absorption edge of CdS films and CdZnS films toward shorter wavelengths. The appearance of linear asymmetry in the LO phonon line of Raman spectra is attributed to defects and disorder in the crystal structure. All calculated ideal factors of CdS(CdZnS)/Si heterojunctions exceed 2, indicating that the leakage current mechanism controls the transport of charge carriers, which may be attributed to the presence of an oxide layer at the interface, mirror forces, charge trapping in surface states, and series resistance. For the results of measured I-T curves, the photocurrents yielded by ultraviolet light irradiations are larger than these yielded by red light irradiations, which means the application in optoelectronic devices.
{"title":"Study on the photo-electric properties of CdS(CdZnS)/Si heterojunctions","authors":"Huwei Zhao, Yuhong Zhao, Zhenglun Wu, Yunbo Li, Yue Zhao","doi":"10.1016/j.physb.2026.418253","DOIUrl":"10.1016/j.physb.2026.418253","url":null,"abstract":"<div><div>CdS (CdZnS) films and CdS (CdZnS)/Si heterojunctions is prepared by the chemical bath deposition method, and then their photoelectric characteristics is investigated. The results show that annealing and Zn doping increase the bandgap width, which results in the shifts of the absorption edge of CdS films and CdZnS films toward shorter wavelengths. The appearance of linear asymmetry in the LO phonon line of Raman spectra is attributed to defects and disorder in the crystal structure. All calculated ideal factors of CdS(CdZnS)/Si heterojunctions exceed 2, indicating that the leakage current mechanism controls the transport of charge carriers, which may be attributed to the presence of an oxide layer at the interface, mirror forces, charge trapping in surface states, and series resistance. For the results of measured I-T curves, the photocurrents yielded by ultraviolet light irradiations are larger than these yielded by red light irradiations, which means the application in optoelectronic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418253"},"PeriodicalIF":2.8,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978662","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}
Pub Date : 2026-01-10DOI: 10.1016/j.physb.2026.418268
Zhi-Guo Wang, Ying-Xin Wang, Bo Chen, Yong-Mei Zhang
This study investigates the electronic and magnetic properties of CoPt3/BaTiO3 heterojunction using first-principles calculations. The CoPt3/BaTiO3 heterostructure was designed with lattice mismatch of 2.956 %. The electronic properties, including band structures and density of states (DOS), as well as the magnetic anisotropy energy (MAE), were calculated. At the CoPt3/BaTiO3 interface, Co atoms undergo slight displacements, leading to in-plane expansion and out-of-plane contraction of the CoPt3 lattice. Compared to free CoPt3 alloy, after bonding BaTiO3 layer, the spin-down DOS at the heterointerface is influenced more obviously than spin-up DOS. It results the magnetic moment is decreased in CoPt3/BaTiO3 heterostructure. Besides of 3d magnetic moment on Co atom, certain magnetic moment exists on Pt atom due to the magnetic proximity effect. Furthermore, the MAE of CoPt3 alloy is reduced after bonding BaTiO3 layer. Meanwhile, when the polarization of Ba2+ is arranged in the upward or downward direction, the MAE value is modulated in CoPt3/BaTiO3 heterostructure. It reveals the magnetoelectric coupling in CoPt3/BaTiO3 heterostructure. These simulation results provide theoretical support for the experimental fabrication and application of the CoPt3/BaTiO3 heterostructure.
{"title":"First-principles investigation of magnetoelectric coupling in the CoPt3/BaTiO3 heterostructure","authors":"Zhi-Guo Wang, Ying-Xin Wang, Bo Chen, Yong-Mei Zhang","doi":"10.1016/j.physb.2026.418268","DOIUrl":"10.1016/j.physb.2026.418268","url":null,"abstract":"<div><div>This study investigates the electronic and magnetic properties of CoPt<sub>3</sub>/BaTiO<sub>3</sub> heterojunction using first-principles calculations. The CoPt<sub>3</sub>/BaTiO<sub>3</sub> heterostructure was designed with lattice mismatch of 2.956 %. The electronic properties, including band structures and density of states (DOS), as well as the magnetic anisotropy energy (MAE), were calculated. At the CoPt<sub>3</sub>/BaTiO<sub>3</sub> interface, Co atoms undergo slight displacements, leading to in-plane expansion and out-of-plane contraction of the CoPt<sub>3</sub> lattice. Compared to free CoPt<sub>3</sub> alloy, after bonding BaTiO<sub>3</sub> layer, the spin-down DOS at the heterointerface is influenced more obviously than spin-up DOS. It results the magnetic moment is decreased in CoPt<sub>3</sub>/BaTiO<sub>3</sub> heterostructure. Besides of 3d magnetic moment on Co atom, certain magnetic moment exists on Pt atom due to the magnetic proximity effect. Furthermore, the MAE of CoPt<sub>3</sub> alloy is reduced after bonding BaTiO<sub>3</sub> layer. Meanwhile, when the polarization of Ba<sup>2+</sup> is arranged in the upward or downward direction, the MAE value is modulated in CoPt<sub>3</sub>/BaTiO<sub>3</sub> heterostructure. It reveals the magnetoelectric coupling in CoPt<sub>3</sub>/BaTiO<sub>3</sub> heterostructure. These simulation results provide theoretical support for the experimental fabrication and application of the CoPt<sub>3</sub>/BaTiO<sub>3</sub> heterostructure.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418268"},"PeriodicalIF":2.8,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978658","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}
Pub Date : 2026-01-10DOI: 10.1016/j.physb.2026.418264
Peiqin Hong, Xinyu Cui, Nan Li, Peng Hu, Haibo Fan, Qiujie Li, Feng Teng
Highly integrated optoelectronic devices have demonstrated significant advantages and application potential. The barrier layer materials and interfaces between different materials affect the performance of the device. In this study, the effect of the barium titanate (BTO) buffer layer on ZnO film-based photoconductive detectors is systematically investigated. Under 365 nm UV illumination, due to the self-polarization electric field of BTO and the heterojunction formed at the interface, the carriers in the ZnO film are redistributed, which can remarkably improve the photodetection performance of ZnO film. The obtained device on BTO/ZnO film exhibits higher photocurrent (∼1000 times), on-off ratio (21), a shorter rise time (1.75 s) and decay time (5.64 s), which are superior to the device on ZnO film. The influence of temperature on the performance of BTO/ZnO device can further confirm the effect of BTO. These results offer a solid data basis for the highly integrated optoelectronic devices.
{"title":"Performance enhancement of photoconductive detector based on ZnO film via the synergistic effect of heterojunction and polarization electric field","authors":"Peiqin Hong, Xinyu Cui, Nan Li, Peng Hu, Haibo Fan, Qiujie Li, Feng Teng","doi":"10.1016/j.physb.2026.418264","DOIUrl":"10.1016/j.physb.2026.418264","url":null,"abstract":"<div><div>Highly integrated optoelectronic devices have demonstrated significant advantages and application potential. The barrier layer materials and interfaces between different materials affect the performance of the device. In this study, the effect of the barium titanate (BTO) buffer layer on ZnO film-based photoconductive detectors is systematically investigated. Under 365 nm UV illumination, due to the self-polarization electric field of BTO and the heterojunction formed at the interface, the carriers in the ZnO film are redistributed, which can remarkably improve the photodetection performance of ZnO film. The obtained device on BTO/ZnO film exhibits higher photocurrent (∼1000 times), on-off ratio (21), a shorter rise time (1.75 s) and decay time (5.64 s), which are superior to the device on ZnO film. The influence of temperature on the performance of BTO/ZnO device can further confirm the effect of BTO. These results offer a solid data basis for the highly integrated optoelectronic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418264"},"PeriodicalIF":2.8,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978663","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}
Samarium-doped ZnO nanoparticles were synthesized by a sol–gel route and characterized to correlate structural and functional properties. XRD patterns confirm retention of the hexagonal wurtzite ZnO structure for all compositions, while small peak shifts and line broadening indicate dopant-induced lattice distortion. To ensure reliable microstructural analysis, instrumental broadening was considered and crystallite size/microstrain were evaluated using peak-profile analysis (Williamson–Hall approach) rather than relying solely on Scherrer estimates. AFM shows doping-dependent surface modification, and XPS/UPS evidence Sm incorporation with changes in oxygen-related defects and a reduced work function. Photoluminescence reveals modified emission behavior, including enhanced near-band-edge UV emission and the appearance/intensification of NIR bands. Antimicrobial tests show improved activity with Sm addition, with inhibition zones increasing up to 12 mm (E. coli), 21 mm (S. aureus), and 21 mm (Candida albicans). These results highlight Sm-doped ZnO as a tunable multifunctional material with promising antimicrobial performance. Sm3+:ZnO emerges as a multifunctional material for optoelectronics and antimicrobial technologies.
{"title":"Antimicrobials by defect engineering: Sm3+-doped ZnO unveiled through correlative nanocharacterization","authors":"Farid Bennabi , Youssef Larbah , M'hamed Guezzoul , Hadjer Herir , Badis Rahal , Kouider Driss-Khodja , Izabela Kuryliszyn-Kudelska , Abdelkader Nebatti ech-chergui , Bouhalouane Amrani","doi":"10.1016/j.physb.2026.418254","DOIUrl":"10.1016/j.physb.2026.418254","url":null,"abstract":"<div><div>Samarium-doped ZnO nanoparticles were synthesized by a sol–gel route and characterized to correlate structural and functional properties. XRD patterns confirm retention of the hexagonal wurtzite ZnO structure for all compositions, while small peak shifts and line broadening indicate dopant-induced lattice distortion. To ensure reliable microstructural analysis, instrumental broadening was considered and crystallite size/microstrain were evaluated using peak-profile analysis (Williamson–Hall approach) rather than relying solely on Scherrer estimates. AFM shows doping-dependent surface modification, and XPS/UPS evidence Sm incorporation with changes in oxygen-related defects and a reduced work function. Photoluminescence reveals modified emission behavior, including enhanced near-band-edge UV emission and the appearance/intensification of NIR bands. Antimicrobial tests show improved activity with Sm addition, with inhibition zones increasing up to 12 mm (<em>E. coli</em>), 21 mm (<em>S. aureus</em>), and 21 mm (<em>Candida albicans</em>). These results highlight Sm-doped ZnO as a tunable multifunctional material with promising antimicrobial performance. Sm<sup>3+</sup>:ZnO emerges as a multifunctional material for optoelectronics and antimicrobial technologies.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418254"},"PeriodicalIF":2.8,"publicationDate":"2026-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978664","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}
Pub Date : 2026-01-09DOI: 10.1016/j.physb.2026.418263
Kaizhi Gu , Kaiye Xiao , Yang Yang , Xiaoli Shi , Zifan Zhao
This study systematically compared the effects of three aromatic diamine curing agents, DDS, DDM, and MPD, on the thermal and mechanical properties of the epoxy/copper system through a multi-scale method combining molecular dynamics simulation and magnetron sputtering experiments. The research results show that the EP-DDS/Cu system exhibits the highest heat resistance due to its high glass transition temperature. The EP-DDM/Cu system has the optimal thermal conduction efficiency. The EP-MPD/Cu system significantly enhances the interface energy between the resin matrix and the copper surface by promoting the formation of a stable OH··· N type hydrogen bond network. The performance patterns measured through tensile and thermal conductivity tests are highly consistent with the simulated predicted values, verifying the reliability of the multi-scale simulation method and providing theoretical guidance and reference for the screening of curing agents and process optimization of high-performance conformal antenna materials.
{"title":"Study on influence of amine curing agents on thermal and mechanical properties of epoxy resin/copper interface using molecular dynamics","authors":"Kaizhi Gu , Kaiye Xiao , Yang Yang , Xiaoli Shi , Zifan Zhao","doi":"10.1016/j.physb.2026.418263","DOIUrl":"10.1016/j.physb.2026.418263","url":null,"abstract":"<div><div>This study systematically compared the effects of three aromatic diamine curing agents, DDS, DDM, and MPD, on the thermal and mechanical properties of the epoxy/copper system through a multi-scale method combining molecular dynamics simulation and magnetron sputtering experiments. The research results show that the EP-DDS/Cu system exhibits the highest heat resistance due to its high glass transition temperature. The EP-DDM/Cu system has the optimal thermal conduction efficiency. The EP-MPD/Cu system significantly enhances the interface energy between the resin matrix and the copper surface by promoting the formation of a stable OH··· N type hydrogen bond network. The performance patterns measured through tensile and thermal conductivity tests are highly consistent with the simulated predicted values, verifying the reliability of the multi-scale simulation method and providing theoretical guidance and reference for the screening of curing agents and process optimization of high-performance conformal antenna materials.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418263"},"PeriodicalIF":2.8,"publicationDate":"2026-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146038235","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}
Pub Date : 2026-01-09DOI: 10.1016/j.physb.2026.418252
Gitashri Arandhara , Prasanta Kumar Saikia
Nanostructured Ag-doped ZnS thin films embedded in a polyvinyl alcohol (PVA) matrix at different concentrations of Ag (0.66, 1.20, 2.36 and 3.58 at%) have been successfully synthesized via solvent casting technique. X-ray diffraction (XRD) confirmed the nanocrystalline nature of the films, with enhanced crystallinity observed at higher doping levels. Up to moderate doping levels, the films maintain a pure cubic phase with preferential orientation along the (111), (220), and (311) planes. At higher Ag content, an additional (100) peak corresponding to the hexagonal wurtzite phase appeared, indicating a structural phase transition, further supported by HRTEM and SAED analyses. Williamson–Hall (W–H) analysis revealed an increase in lattice strain with Ag incorporation, followed by strain relaxation at higher concentrations. Surface morphology exhibited increased inhomogeneity with doping. Electrical measurements revealed that the films exhibit semiconducting behavior, with room-temperature resistivity in the range of 107–108 Ω cm.
{"title":"Silver insertion: Exploring the impact of Ag doping on the optical and structural properties of ZnS nanostructured thin films","authors":"Gitashri Arandhara , Prasanta Kumar Saikia","doi":"10.1016/j.physb.2026.418252","DOIUrl":"10.1016/j.physb.2026.418252","url":null,"abstract":"<div><div>Nanostructured Ag-doped ZnS thin films embedded in a polyvinyl alcohol (PVA) matrix at different concentrations of Ag (0.66, 1.20, 2.36 and 3.58 at%) have been successfully synthesized via solvent casting technique. X-ray diffraction (XRD) confirmed the nanocrystalline nature of the films, with enhanced crystallinity observed at higher doping levels. Up to moderate doping levels, the films maintain a pure cubic phase with preferential orientation along the (111), (220), and (311) planes. At higher Ag content, an additional (100) peak corresponding to the hexagonal wurtzite phase appeared, indicating a structural phase transition, further supported by HRTEM and SAED analyses. Williamson–Hall (W–H) analysis revealed an increase in lattice strain with Ag incorporation, followed by strain relaxation at higher concentrations. Surface morphology exhibited increased inhomogeneity with doping. Electrical measurements revealed that the films exhibit semiconducting behavior, with room-temperature resistivity in the range of 10<sup>7</sup>–10<sup>8</sup> Ω cm.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418252"},"PeriodicalIF":2.8,"publicationDate":"2026-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978738","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}
Pub Date : 2026-01-08DOI: 10.1016/j.physb.2026.418266
Anna N. Morozovska , Victor N. Pavlikov , Yuriy O. Zagorodniy , Iryna V. Kondakova , Andrii V. Bodnaruk , Oleksandr S. Pylypchuk , Oksana V. Leshchenko , Myroslav V. Karpets , Roman O. Kuzian , Eugene A. Eliseev
Experimental and theoretical studies of unusual polar, dielectric and magnetic properties of room temperature multiferroics, such as perovskites Pb(Fe1/2Nb1/2)O3 (PFN) and Pb(Fe1/2Ta1/2)O3 (PFT), are very important. We study the phase composition, dielectric and ferroic properties of the PFN and PFT doped with Mn ions. Electric measurements revealed the ferroelectric-type hysteresis of electric charge in pure PFN ceramics and in PFN ceramics substituted with 10 % of Mn. Magnetostatic measurements reveal the pronounced ferromagnetic properties of PFN−Mn 5 % ceramics, a paramagnetic or a weak ferromagnetic-like behavior of magnetization in other PFN−Mn and PFT−Mn ceramics. Temperature dependences of the dielectric permittivity of PFN−Mn 10 % and PFN−Mn 15 % ceramics have two pronounced maxima, one of which is relatively sharp and has a weak frequency dispersion; another is diffuse and has a strong frequency dispersion. A further increase in the Mn content up to 20 % leads to the right shift of the paraelectric-ferroelectric phase transition temperature, as well as to the strong suppression of the second wide maximum, which transforms into a small diffuse shoulder. An increase in the Mn substitution up to 30 % leads to a significant decrease in the dielectric permittivity and left shift of its maximum; it also induces a pronounced frequency dispersion of the paraelectric-ferroelectric transition temperature inherent to relaxor-like ferroelectrics. To explain observed behavior, we evolved a theoretical model describing the polar and dielectric properties of PFN−Mn and PFT−Mn ceramics by introducing the Edwards-Anderson order parameter. Comparison of the model with experiment reveals the coexistence of the ordered ferroelectric-like and disordered relaxor-like phases in the PFN−Mn solid solution.
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