Pub Date : 2025-12-03DOI: 10.1007/s00339-025-09184-5
Zakaria Bouafia, Mostafa Mansour, Ameenah N. Al-Ahmadi, Abdel-Haleem Abdel-Aty
We explore intraparticle quantum resources within a monolayer (textrm{MoS}_2) system subjected to thermal noise. Using a low-energy spin–valley effective Hamiltonian, we give the associated Gibbs density matrix and investigate the dynamics of concurrence ((mathcal {C})), local quantum uncertainty ((mathcal {L}_q)), relative entropy of coherence ((mathcal {C}_r)), and linear entropy ((mathcal {L}_e)) as functions of temperature and the two-qubit system’s parameters. Our findings reveal that entanglement vanishes at all system regimes. In contrast, quantum correlations and coherence exhibit a slightly more robust persistence under thermal noise. For high momentum components ((k_x), (k_y)) or weaker spin-orbit interaction (SOC, (lambda _s)), (mathcal {C}_r) attains relevant values at lower temperatures before decreasing as T increases. We note that, although a strong SOC suppresses coherence, it extends the temperature interval over which LQU remains slightly significant, and it is also observed to decelerate the increase in (mathcal {L}_e). These findings show that adjusting system parameters enhances thermal quantum resources in the spin-valley state of (textrm{MoS}_2) and mitigates thermal mixing.
{"title":"Intraparticle quantum resources in (textrm{MoS}_2): a spin–valley perspective under thermal noise","authors":"Zakaria Bouafia, Mostafa Mansour, Ameenah N. Al-Ahmadi, Abdel-Haleem Abdel-Aty","doi":"10.1007/s00339-025-09184-5","DOIUrl":"10.1007/s00339-025-09184-5","url":null,"abstract":"<div><p>We explore intraparticle quantum resources within a monolayer <span>(textrm{MoS}_2)</span> system subjected to thermal noise. Using a low-energy spin–valley effective Hamiltonian, we give the associated Gibbs density matrix and investigate the dynamics of concurrence (<span>(mathcal {C})</span>), local quantum uncertainty (<span>(mathcal {L}_q)</span>), relative entropy of coherence (<span>(mathcal {C}_r)</span>), and linear entropy (<span>(mathcal {L}_e)</span>) as functions of temperature and the two-qubit system’s parameters. Our findings reveal that entanglement vanishes at all system regimes. In contrast, quantum correlations and coherence exhibit a slightly more robust persistence under thermal noise. For high momentum components (<span>(k_x)</span>, <span>(k_y)</span>) or weaker spin-orbit interaction (SOC, <span>(lambda _s)</span>), <span>(mathcal {C}_r)</span> attains relevant values at lower temperatures before decreasing as <i>T</i> increases. We note that, although a strong SOC suppresses coherence, it extends the temperature interval over which LQU remains slightly significant, and it is also observed to decelerate the increase in <span>(mathcal {L}_e)</span>. These findings show that adjusting system parameters enhances thermal quantum resources in the spin-valley state of <span>(textrm{MoS}_2)</span> and mitigates thermal mixing.</p></div>","PeriodicalId":473,"journal":{"name":"Applied Physics A","volume":"132 1","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145659336","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-03DOI: 10.1007/s00339-025-09187-2
Chaojun Tang, Hongyi Cao, Qingmiao Nie, Fan Gao, Juan Deng, Yijun Tang, Bo Yan, Fanxin Liu, Zhendong Yan, Ping Gu
We numerically investigate the near-infrared light absorption enhancement of a graphene monolayer, demonstrating ultra-broad bandwidth and nearly 100% electric modulation depth. This broadband absorption arises from multiple closely spaced magnetic resonance modes, which are generated by the plasmonic hybridization of silver (Ag) nanostrips and an Ag substrate. The absorption of graphene exhibits a sharp transition from its maximum value to nearly zero within a narrow Fermi energy range, enabling the exceptional modulation depth and the electric switching effect. The broadband absorption with high electric tunability can significantly enhance the performance of graphene-based optoelectronic devices, such as broadband photodetectors and high-speed modulators in optical fiber telecommunication system.
{"title":"Graphene absorption enhancement with ultrabroad bandwidth and complete modulation near 1550 nm communication wavelength","authors":"Chaojun Tang, Hongyi Cao, Qingmiao Nie, Fan Gao, Juan Deng, Yijun Tang, Bo Yan, Fanxin Liu, Zhendong Yan, Ping Gu","doi":"10.1007/s00339-025-09187-2","DOIUrl":"10.1007/s00339-025-09187-2","url":null,"abstract":"<div><p>We numerically investigate the near-infrared light absorption enhancement of a graphene monolayer, demonstrating ultra-broad bandwidth and nearly 100% electric modulation depth. This broadband absorption arises from multiple closely spaced magnetic resonance modes, which are generated by the plasmonic hybridization of silver (Ag) nanostrips and an Ag substrate. The absorption of graphene exhibits a sharp transition from its maximum value to nearly zero within a narrow Fermi energy range, enabling the exceptional modulation depth and the electric switching effect. The broadband absorption with high electric tunability can significantly enhance the performance of graphene-based optoelectronic devices, such as broadband photodetectors and high-speed modulators in optical fiber telecommunication system.</p></div>","PeriodicalId":473,"journal":{"name":"Applied Physics A","volume":"132 1","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145659338","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-02DOI: 10.1007/s00339-025-09180-9
L. Bruno Chandrasekar, V. Sumathi, D. Ramya, A. Jahir Husain, S. A. Yuvaraj, N. Shankar, M. Karunakaran, P. Shunmuga Sundaram, Sonaimuthu Mohandoss, J. Thirumalai
This research reported the synthesis of copper-doped zinc oxide/ carbon quantum dots (Cu-doped ZnO/CQD) nanoparticles. The chemical precipitation method was employed to prepare the nanoparticles. The role of CQD on the structural, optical, and luminescent properties of the Cu-doped ZnO is investigated. The crystallite size, strain, lattice constants and bond length are examined. The incorporation of CQD enhances the refractive index of the prepared material and reduces the optical band gap of Cu-doped ZnO. The electrochemical investigations are carried out in a three-electrode system. Impressively, the capacitive contribution increases up to 88% for Cu-doped ZnO/CQD, which was higher than the capacitive contribution of Cu-doped ZnO-based electrode. The specific capacitance of 241.6 F/g at a scan rate of 5 mV/s and 180.4 F/g at a current density of 0.5 A/g were observed. The results highlight the effective synthesis of the Cu-doped ZnO/CQD nanoparticles and their excellent electrochemical properties as a promising electrode candidate for ultracapacitor applications.
本研究报道了铜掺杂氧化锌/碳量子点(cu掺杂ZnO/CQD)纳米粒子的合成。采用化学沉淀法制备纳米颗粒。研究了CQD对cu掺杂ZnO结构、光学和发光性能的影响。测试了晶体尺寸、应变、晶格常数和键长。CQD的加入提高了材料的折射率,减小了cu掺杂ZnO的光学带隙。电化学研究是在三电极系统中进行的。令人印象深刻的是,cu掺杂ZnO/CQD的电容贡献增加到88%,高于cu掺杂ZnO基电极的电容贡献。扫描速率为5 mV/s时的比电容为241.6 F/g,电流密度为0.5 a /g时的比电容为180.4 F/g。结果表明,cu掺杂ZnO/CQD纳米颗粒的有效合成及其优异的电化学性能是一种有前景的超级电容器电极候选材料。
{"title":"Influence of carbon quantum dots on enhanced capacitive behavior of Cu-doped zinc oxide nanoparticles as electrode in ultracapacitor","authors":"L. Bruno Chandrasekar, V. Sumathi, D. Ramya, A. Jahir Husain, S. A. Yuvaraj, N. Shankar, M. Karunakaran, P. Shunmuga Sundaram, Sonaimuthu Mohandoss, J. Thirumalai","doi":"10.1007/s00339-025-09180-9","DOIUrl":"10.1007/s00339-025-09180-9","url":null,"abstract":"<div><p>This research reported the synthesis of copper-doped zinc oxide/ carbon quantum dots (Cu-doped ZnO/CQD) nanoparticles. The chemical precipitation method was employed to prepare the nanoparticles. The role of CQD on the structural, optical, and luminescent properties of the Cu-doped ZnO is investigated. The crystallite size, strain, lattice constants and bond length are examined. The incorporation of CQD enhances the refractive index of the prepared material and reduces the optical band gap of Cu-doped ZnO. The electrochemical investigations are carried out in a three-electrode system. Impressively, the capacitive contribution increases up to 88% for Cu-doped ZnO/CQD, which was higher than the capacitive contribution of Cu-doped ZnO-based electrode. The specific capacitance of 241.6 F/g at a scan rate of 5 mV/s and 180.4 F/g at a current density of 0.5 A/g were observed. The results highlight the effective synthesis of the Cu-doped ZnO/CQD nanoparticles and their excellent electrochemical properties as a promising electrode candidate for ultracapacitor applications.</p></div>","PeriodicalId":473,"journal":{"name":"Applied Physics A","volume":"131 12","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145675487","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-02DOI: 10.1007/s00339-025-09159-6
Sukarna Banik, Muhammad Shahriar Bashar, Shahinur Akter, Md. Khalilur Rahman
Enhancing the structural, optical and electrical properties of CuO thin films is crucial for their effective integration into modern optoelectronic devices. In this study, tin (Sn) and iron (Fe) co-doped CuO thin films were fabricated on ultrasonically cleaned glass substrates using the sol-gel spin-coating technique, with varying dopant concentrations to optimize their properties. Post-annealing characterization revealed that all samples retained a polycrystalline monoclinic CuO structure, as confirmed by X-ray diffraction (XRD). The crystallite size increased from 19 nm to 24 nm upon (Sn, Fe) co-doping, accompanied by a decrease in dislocation density from 2.34 × 10− 3 nm− 2 to 1.80 × 10− 3 nm− 2, indicating improved crystallinity. Scanning Electron Microscopy (SEM) analysis showed increased surface uniformity following dopant incorporation. Optical analysis revealed that co-doping significantly decreased transmittance while enhancing visible light absorption. The (1.5 wt% Sn + 0.5 wt% Fe): CuO film maintained a high absorption coefficient (> 105 cm⁻1) and exhibited a reduced optical band gap of 1.43 eV, enhancing the light-harvesting capability. Hall effect measurements demonstrated that the film co-doped with 1.5 wt% Sn and 0.5 wt% Fe exhibited the lowest resistivity (28.5 Ω·cm), highest electrical conductivity (0.035 S/cm), and maximum carrier concentration (6.85 × 1017 cm− 3), though with a reduced carrier mobility (0.304 cm2/V·s). However, further increase in Fe concentration (≥ 1 wt%) led to structural degradation under identical annealing conditions. Overall, the optimized 1.5 wt% Sn and 0.5 wt% Fe co-doped CuO thin film exhibits superior structural integrity, optical and electrical properties, demonstrating strong potential for application in future optoelectronic and photovoltaic devices.
{"title":"Synergistic effects of tin (Sn) and iron (Fe) co-doping on the structural, optical and electrical properties of cupric oxide (CuO) thin films","authors":"Sukarna Banik, Muhammad Shahriar Bashar, Shahinur Akter, Md. Khalilur Rahman","doi":"10.1007/s00339-025-09159-6","DOIUrl":"10.1007/s00339-025-09159-6","url":null,"abstract":"<div><p>Enhancing the structural, optical and electrical properties of CuO thin films is crucial for their effective integration into modern optoelectronic devices. In this study, tin (Sn) and iron (Fe) co-doped CuO thin films were fabricated on ultrasonically cleaned glass substrates using the sol-gel spin-coating technique, with varying dopant concentrations to optimize their properties. Post-annealing characterization revealed that all samples retained a polycrystalline monoclinic CuO structure, as confirmed by X-ray diffraction (XRD). The crystallite size increased from 19 nm to 24 nm upon (Sn, Fe) co-doping, accompanied by a decrease in dislocation density from 2.34 × 10<sup>− 3</sup> nm<sup>− 2</sup> to 1.80 × 10<sup>− 3</sup> nm<sup>− 2</sup><sub>,</sub> indicating improved crystallinity. Scanning Electron Microscopy (SEM) analysis showed increased surface uniformity following dopant incorporation. Optical analysis revealed that co-doping significantly decreased transmittance while enhancing visible light absorption. The (1.5 wt% Sn + 0.5 wt% Fe): CuO film maintained a high absorption coefficient (> 10<sup>5</sup> cm⁻<sup>1</sup>) and exhibited a reduced optical band gap of 1.43 eV, enhancing the light-harvesting capability. Hall effect measurements demonstrated that the film co-doped with 1.5 wt% Sn and 0.5 wt% Fe exhibited the lowest resistivity (28.5 Ω·cm), highest electrical conductivity (0.035 S/cm), and maximum carrier concentration (6.85 × 10<sup>17</sup> cm<sup>− 3</sup>), though with a reduced carrier mobility (0.304 cm<sup>2</sup>/V·s). However, further increase in Fe concentration (≥ 1 wt%) led to structural degradation under identical annealing conditions. Overall, the optimized 1.5 wt% Sn and 0.5 wt% Fe co-doped CuO thin film exhibits superior structural integrity, optical and electrical properties, demonstrating strong potential for application in future optoelectronic and photovoltaic devices.</p></div>","PeriodicalId":473,"journal":{"name":"Applied Physics A","volume":"131 12","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145674968","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This work investigates the subluminal and superluminal propagation of light pulses in a Combined Tripod and (varvec{Lambda })-Type (CTL) atomic medium. By analysing key parameters including normal and anomalous dispersion, group index (({varvec{n}}_{varvec{g}})), and time delay (({varvec{t}}_{varvec{d}})), we demonstrate tunable light propagation ranging from ultra-slow (({textbf {600}}~text {m/s}), (varvec{2}varvec{times } varvec{10}^{varvec{-6}}{varvec{c}})) to apparent backward superluminal ((varvec{-1000}~text {m/s}), (varvec{-3.33} varvec{times } {textbf {10}}^{varvec{-6}}{varvec{c}})) regimes. The group index tunability (({varvec{n}}_{varvec{g}} = {textbf {5}}varvec{times } {textbf {10}}^{varvec{5}}) to (varvec{-3}varvec{times } {textbf {10}}^{varvec{5}})) and corresponding time delays directly characterise the propagation dynamics, where positive ({varvec{t}}_{varvec{d}}) indicates slow light and negative ({varvec{t}}_{varvec{d}}) corresponds to fast light propagation. Such control is achieved through precise manipulation of the probe field detuning ((varvec{Delta }_{p})) in five-level, N-type, and (varvec{Lambda })-type configurations. The five-level CTL system exhibits a significantly broader tunability range—at least one order of magnitude greater than that reported in related studies (e.g., Hamedi et al, J. Phys. B: At. Mol. Opt. Phys. 50(18), 185401 2017), where they studied the subluminal propagation of light pulses, while the N-type system demonstrates both positive and negative group indices. The (varvec{Lambda })-type system, in contrast, realises ultra-slow propagation (({textbf {600}}~text {m/s})) at specific detunings. These results underline the potential of coherent atomic media for quantum optics applications, including optical buffers, quantum memory, and all-optical signal processing. The demonstrated wide-range control of light propagation speeds opens new possibilities in quantum information technologies.
{"title":"Subluminal to superluminal propagation of light pulses in combined tripod and (Lambda)-type atomic system","authors":"Najm Uddin, Reem Altuijri, Mohamed R. Eid, Abdel-Haleem Abdel-Aty, Ashfaq Uddin","doi":"10.1007/s00339-025-09171-w","DOIUrl":"10.1007/s00339-025-09171-w","url":null,"abstract":"<div><p>This work investigates the subluminal and superluminal propagation of light pulses in a Combined Tripod and <span>(varvec{Lambda })</span>-Type (CTL) atomic medium. By analysing key parameters including normal and anomalous dispersion, group index <span>(({varvec{n}}_{varvec{g}})</span>), and time delay <span>(({varvec{t}}_{varvec{d}}))</span>, we demonstrate tunable light propagation ranging from ultra-slow <span>(({textbf {600}}~text {m/s})</span>, <span>(varvec{2}varvec{times } varvec{10}^{varvec{-6}}{varvec{c}}))</span> to apparent backward superluminal <span>((varvec{-1000}~text {m/s})</span>, <span>(varvec{-3.33} varvec{times } {textbf {10}}^{varvec{-6}}{varvec{c}}))</span> regimes. The group index tunability <span>(({varvec{n}}_{varvec{g}} = {textbf {5}}varvec{times } {textbf {10}}^{varvec{5}})</span> to <span>(varvec{-3}varvec{times } {textbf {10}}^{varvec{5}}))</span> and corresponding time delays directly characterise the propagation dynamics, where positive <span>({varvec{t}}_{varvec{d}})</span> indicates slow light and negative <span>({varvec{t}}_{varvec{d}})</span> corresponds to fast light propagation. Such control is achieved through precise manipulation of the probe field detuning <span>((varvec{Delta }_{p}))</span> in five-level, N-type, and <span>(varvec{Lambda })</span>-type configurations. The five-level CTL system exhibits a significantly broader tunability range—at least one order of magnitude greater than that reported in related studies (e.g., Hamedi et al, J. Phys. B: At. Mol. Opt. Phys. <b>50</b>(18), 185401 2017), where they studied the subluminal propagation of light pulses, while the N-type system demonstrates both positive and negative group indices. The <span>(varvec{Lambda })</span>-type system, in contrast, realises ultra-slow propagation <span>(({textbf {600}}~text {m/s}))</span> at specific detunings. These results underline the potential of coherent atomic media for quantum optics applications, including optical buffers, quantum memory, and all-optical signal processing. The demonstrated wide-range control of light propagation speeds opens new possibilities in quantum information technologies.</p></div>","PeriodicalId":473,"journal":{"name":"Applied Physics A","volume":"131 12","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145675496","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-02DOI: 10.1007/s00339-025-09125-2
Thaer A. Mezher, Hameed H. Ahmed, Marwan R. Rashid
Using the density of state equation derived from the type of conditions in a quantum Schrödinger well, the effect of shape on quantum confinement in semiconductor materials was used to study regular shapes to determine their effectiveness in evaluating the isometric quantum confinement of semiconductor nanocrystals.This work, in particular, examines isometric nanoparticles of various shapes and raises the question of how isometric deformation of nanoparticle shapes affects their response. The effect of quantum confinement, which includes one-dimensional, two-dimensional, and three-dimensional shapes, was investigated on three distinct shapes of semiconductor nanocrystals (rectangular, spherical, and torus) by examining the density of states of these material shapes.The analysis showed that the simplified models used for each shape indicate an inverse relationship between the ground-state confinement energy and volume. Thus, as the radius increases, the confinement energy decreases, although it never approaches zero. Further calculations revealed that the increasing variation in confinement potential corresponds to a decrease in the binding energy of the nanoparticles. Among the various shapes of equal size, nanorods exhibited lower binding energies than nanotorches, while nanotorches exhibited lower binding energies than nanospheres. These results confirm that even slight modifications in the crystal structure of nanoparticles can lead to significant changes in the properties of these nanomaterials. Theoretical results show that as the size increases, the confinement energy, Coulombic energy, and energy band gap of these quantum dots decrease.The most important result of this study is that, based on the geometry of the quantum dots studied, the sphere has the highest confinement energy, the quantum tours has the largest Coulombic energy, and the cube has the highest energy band gap. This work reveals that appropriate choices of shape and size can enhance the electronic and optical properties of nanocrystals.
{"title":"Effective of regular shapes on the isovolumetric boundary quantum confinement assessment of semiconductor nanocrystals","authors":"Thaer A. Mezher, Hameed H. Ahmed, Marwan R. Rashid","doi":"10.1007/s00339-025-09125-2","DOIUrl":"10.1007/s00339-025-09125-2","url":null,"abstract":"<div><p>Using the density of state equation derived from the type of conditions in a quantum Schrödinger well, the effect of shape on quantum confinement in semiconductor materials was used to study regular shapes to determine their effectiveness in evaluating the isometric quantum confinement of semiconductor nanocrystals.This work, in particular, examines isometric nanoparticles of various shapes and raises the question of how isometric deformation of nanoparticle shapes affects their response. The effect of quantum confinement, which includes one-dimensional, two-dimensional, and three-dimensional shapes, was investigated on three distinct shapes of semiconductor nanocrystals (rectangular, spherical, and torus) by examining the density of states of these material shapes.The analysis showed that the simplified models used for each shape indicate an inverse relationship between the ground-state confinement energy and volume. Thus, as the radius increases, the confinement energy decreases, although it never approaches zero. Further calculations revealed that the increasing variation in confinement potential corresponds to a decrease in the binding energy of the nanoparticles. Among the various shapes of equal size, nanorods exhibited lower binding energies than nanotorches, while nanotorches exhibited lower binding energies than nanospheres. These results confirm that even slight modifications in the crystal structure of nanoparticles can lead to significant changes in the properties of these nanomaterials. Theoretical results show that as the size increases, the confinement energy, Coulombic energy, and energy band gap of these quantum dots decrease.The most important result of this study is that, based on the geometry of the quantum dots studied, the sphere has the highest confinement energy, the quantum tours has the largest Coulombic energy, and the cube has the highest energy band gap. This work reveals that appropriate choices of shape and size can enhance the electronic and optical properties of nanocrystals.</p></div>","PeriodicalId":473,"journal":{"name":"Applied Physics A","volume":"131 12","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145675413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-02DOI: 10.1007/s00339-025-09097-3
P. F. R. S. S. Nkounkou, B. R. Malonda-Boungou, J. H. J. Magnoungou, H. B. Mabiala-Poaty, A. T. Raji, Nsengiyumva Schadrack, B. M’Passi-Mabiala
We investigate the structures, electronic and magnetic properties of Fe(_{x})Ni(_{1-x}) monolayer alloys deposited on the W(110) surface (i.e., Fe(_{x})Ni(_{1-x}) /W(110)), using the density functional theory (DFT) calculations, including the effect of Hubbard correction U, i.e., DFT+U. Various combinations of ferromagnetic (FM) and ferrimagnetic (FI) orientations, including non-magnetic (NM) configurations of Fe(_{x})Ni(_{1-x}) (x varies from 0 to 1), are considered. Our calculations show that most energetically favourable configurations for the Fe-Ni alloys on the W(110) surface are when the concentration x of Ni is greater than that of Fe and where the Fe and Ni have exhibited a ferrimagnetic coupling. Also, crystal orbital Hamilton population (COHP) reveals the absence of antibonding states around the +1 eV near the Fermi energy in the case of the ground-state FI configurations and the existence of such antibonding states at the same energy level in the case of NM configurations, as the possible origin of preferred stability of the FI configuration (i.e., relative to NM). Furthermore, a comparison between the magnetization in free-standing Fe(_{x})Ni(_{1-x}) and that of Fe(_{x})Ni(_{1-x})/W(110) systems show that the W(110) substrate acts to reduce the magnetic moment of alloy atoms of Fe and Ni. This can be adduced to electron transfer between the orbitals of Fe, Ni and W atoms. Interestingly, such an electron transfer also enhances the stability of the alloys on the W(110) substrate. Our work provides deeper understanding of atomic-scale properties of Fe-Ni alloys deposited on a W(110) substrate which can be useful to understand similar epitaxial layers.
我们使用密度泛函理论(DFT)计算,包括Hubbard校正U(即DFT+U)的影响,研究了沉积在W(110)表面(即Fe (_{x}) Ni (_{1-x}) /W(110))的Fe (_{x}) Ni (_{1-x})单层合金的结构、电子和磁性能。考虑了铁磁(FM)和铁磁(FI)取向的各种组合,包括Fe (_{x}) Ni (_{1-x})的非磁性(NM)结构(x从0到1变化)。我们的计算表明,在W(110)表面上,当Ni的浓度x大于Fe的浓度,并且Fe和Ni表现出铁磁耦合时,Fe-Ni合金的能量最有利的构型是。此外,晶体轨道汉密尔顿居群(COHP)揭示了基态FI组态在费米能量附近+1 eV附近不存在反键态,而NM组态在相同能级上存在这种反键态,这可能是FI组态(即相对于NM)优先稳定性的来源。此外,比较了独立Fe (_{x}) Ni (_{1-x})和Fe (_{x}) Ni (_{1-x}) /W(110)体系的磁化强度,发现W(110)基体降低了Fe和Ni合金原子的磁矩。这可以归纳为Fe, Ni和W原子轨道之间的电子转移。有趣的是,这种电子转移也增强了合金在W(110)衬底上的稳定性。我们的工作对沉积在W(110)衬底上的Fe-Ni合金的原子尺度性质有了更深入的了解,这对理解类似的外延层是有用的。
{"title":"Fe(_{x})Ni(_{1-x}) alloy on W(110) surface: Ab-initio studies of structures, electronic and magnetic interactions","authors":"P. F. R. S. S. Nkounkou, B. R. Malonda-Boungou, J. H. J. Magnoungou, H. B. Mabiala-Poaty, A. T. Raji, Nsengiyumva Schadrack, B. M’Passi-Mabiala","doi":"10.1007/s00339-025-09097-3","DOIUrl":"10.1007/s00339-025-09097-3","url":null,"abstract":"<div><p>We investigate the structures, electronic and magnetic properties of Fe<span>(_{x})</span>Ni<span>(_{1-x})</span> monolayer alloys deposited on the W(110) surface (i.e., Fe<span>(_{x})</span>Ni<span>(_{1-x})</span> /W(110)), using the density functional theory (DFT) calculations, including the effect of Hubbard correction <i>U</i>, i.e., DFT+<i>U</i>. Various combinations of ferromagnetic (FM) and ferrimagnetic (FI) orientations, including non-magnetic (NM) configurations of Fe<span>(_{x})</span>Ni<span>(_{1-x})</span> (<i>x</i> varies from 0 to 1), are considered. Our calculations show that most energetically favourable configurations for the Fe-Ni alloys on the W(110) surface are when the concentration <i>x</i> of Ni is greater than that of Fe and where the Fe and Ni have exhibited a ferrimagnetic coupling. Also, crystal orbital Hamilton population (COHP) reveals the absence of antibonding states around the +1 eV near the Fermi energy in the case of the ground-state FI configurations and the existence of such antibonding states at the same energy level in the case of NM configurations, as the possible origin of preferred stability of the FI configuration (i.e., relative to NM). Furthermore, a comparison between the magnetization in free-standing Fe<span>(_{x})</span>Ni<span>(_{1-x})</span> and that of Fe<span>(_{x})</span>Ni<span>(_{1-x})</span>/W(110) systems show that the W(110) substrate acts to reduce the magnetic moment of alloy atoms of Fe and Ni. This can be adduced to electron transfer between the orbitals of Fe, Ni and W atoms. Interestingly, such an electron transfer also enhances the stability of the alloys on the W(110) substrate. Our work provides deeper understanding of atomic-scale properties of Fe-Ni alloys deposited on a W(110) substrate which can be useful to understand similar epitaxial layers.</p></div>","PeriodicalId":473,"journal":{"name":"Applied Physics A","volume":"131 12","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145675412","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-02DOI: 10.1007/s00339-025-08999-6
N. Elbassiony, Y. M. Moustafa, A. Elgarayhi, A. M. Abdelghany, G. El-Damrawi
Calcium phosphate, zinc phosphate, and mixed calcium zinc phosphate glass ceramics in the systems 50CaO-50P₂O₅, 50ZnO-50P₂O₅, and xZnO.(100-x)(CaO-P₂O₅), x = 0–50 mol% have been prepared via wet-hydrothermal technique, yielding polycrystalline materials as confirmed by XRD and SEM-EDX analyses. The sharp XRD patterns correspond to crystalline Ca₃(PO₄)₂, Zn₃(PO₄)₂, and Zn₂Ca(PO₃)₂ phases in their respective systems. FTIR spectroscopy enabled calculation of relative areas proportional to different phosphate species (Qⁿ) concentrations, with peaks and relative areas corresponding to (Q⁰+Q¹) and Q² assigned using Gaussian function referencing. Physical properties including hardness, surface morphology, and density were analyzed in relation to structural changes. The substitution of CaO and P₂O₅ with ZnO increases bridging oxygen (BO) concentration up to 20 mol% ZnO, enhancing glass ceramic hardness, demonstrating ZnO’s network former role in this concentration range. Further ZnO addition (> 20 mol%) decreases BO content and hardness, indicating a transition to a modifier role. The reduction in P₂O₅ and CaO contents increases non-bridging oxygen (NBO) bonds in the phosphate network, leading to increased free volumes (Vf) and oxygen molar volume in the studied glass ceramics.
{"title":"Structure and properties of zinc calcium phosphate glass ceramics: mixed former effect","authors":"N. Elbassiony, Y. M. Moustafa, A. Elgarayhi, A. M. Abdelghany, G. El-Damrawi","doi":"10.1007/s00339-025-08999-6","DOIUrl":"10.1007/s00339-025-08999-6","url":null,"abstract":"<div><p>Calcium phosphate, zinc phosphate, and mixed calcium zinc phosphate glass ceramics in the systems 50CaO-50P₂O₅, 50ZnO-50P₂O₅, and xZnO.(100-x)(CaO-P₂O₅), x = 0–50 mol% have been prepared via wet-hydrothermal technique, yielding polycrystalline materials as confirmed by XRD and SEM-EDX analyses. The sharp XRD patterns correspond to crystalline Ca₃(PO₄)₂, Zn₃(PO₄)₂, and Zn₂Ca(PO₃)₂ phases in their respective systems. FTIR spectroscopy enabled calculation of relative areas proportional to different phosphate species (Qⁿ) concentrations, with peaks and relative areas corresponding to (Q⁰+Q¹) and Q² assigned using Gaussian function referencing. Physical properties including hardness, surface morphology, and density were analyzed in relation to structural changes. The substitution of CaO and P₂O₅ with ZnO increases bridging oxygen (BO) concentration up to 20 mol% ZnO, enhancing glass ceramic hardness, demonstrating ZnO’s network former role in this concentration range. Further ZnO addition (> 20 mol%) decreases BO content and hardness, indicating a transition to a modifier role. The reduction in P₂O₅ and CaO contents increases non-bridging oxygen (NBO) bonds in the phosphate network, leading to increased free volumes (Vf) and oxygen molar volume in the studied glass ceramics.</p></div>","PeriodicalId":473,"journal":{"name":"Applied Physics A","volume":"131 12","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145675490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}