Pub Date : 2026-01-05DOI: 10.1016/j.physb.2026.418255
Ayşe Nur Şahin, Zeynep Güven Özdemir
This study investigates the vapor sensing performance of amorphous boron particles toward acetone, ammonia, and isopropanol at room temperature under dark and visible light illumination. The highest sensor response was obtained for 500ppm acetone, under 485 nm light. The sensing behavior under 485 nm illumination was examined over acetone concentrations 250 and 750 ppm. Light exposure significantly enhanced sensor response and sensitivity, with the most pronounced improvement for acetone. This enhancement is attributed to photo-assisted charge carrier generation, where electron–hole pairs interact with surface-adsorbed oxygen species, accelerating surface reactions. Sensor performance was further assessed under synthetic air and different relative humidity levels, revealing stable and reproducible responses. Moreover, acetone's high dipole moment and dielectric constant facilitate stronger electrostatic interactions with the sensor surface, resulting in faster response and recovery. Overall, amorphous boron particles exhibit strong potential as low-cost, selective, and efficient VOC sensors operating under low-power light conditions.
{"title":"Enhanced VOC detection capabilities of amorphous boron nanoparticles under visible light illumination","authors":"Ayşe Nur Şahin, Zeynep Güven Özdemir","doi":"10.1016/j.physb.2026.418255","DOIUrl":"10.1016/j.physb.2026.418255","url":null,"abstract":"<div><div>This study investigates the vapor sensing performance of amorphous boron particles toward acetone, ammonia, and isopropanol at room temperature under dark and visible light illumination. The highest sensor response was obtained for 500ppm acetone, under 485 nm light. The sensing behavior under 485 nm illumination was examined over acetone concentrations 250 and 750 ppm. Light exposure significantly enhanced sensor response and sensitivity, with the most pronounced improvement for acetone. This enhancement is attributed to photo-assisted charge carrier generation, where electron–hole pairs interact with surface-adsorbed oxygen species, accelerating surface reactions. Sensor performance was further assessed under synthetic air and different relative humidity levels, revealing stable and reproducible responses. Moreover, acetone's high dipole moment and dielectric constant facilitate stronger electrostatic interactions with the sensor surface, resulting in faster response and recovery. Overall, amorphous boron particles exhibit strong potential as low-cost, selective, and efficient VOC sensors operating under low-power light conditions.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418255"},"PeriodicalIF":2.8,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940242","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}
Rare-earth-doped nanomaterials have gained widespread application across numerous fields due to their excellent luminescence stability. Among them, Er3+ ions serve dual functions as both highly efficient luminescent centers and sensitive optical probes of local ion environments. However, a thorough and systematic understanding of the luminescence behavior in Er3+-doped NaGdYbF4 nanomaterials remains limited. To address this issue, this study proposes an innovative spectroscopic analysis strategy: an emission-based approach combined with Judd-Ofelt (J-O) theory, using Eu3+ as an internal spectroscopic probe. Monodisperse Er3+/Eu3+ co-doped NaGdYbF4 nanomaterials were successfully synthesized. Utilizing this method, the J-O intensity parameters for Er3+ (Ω2 = 1.79–1.88, Ω4 = 0.60–0.69) can be indirectly determined while simultaneously ascertaining its actual doping concentration. The Ω parameters obtained from the experiments show strong consistency with those reported for similar fluoride host systems, fully demonstrating the reliability of the proposed method. Therefore, this study establishes a novel emission-based pathway for indirectly obtaining J-O parameters for Er3+ ions, providing a practical and effective analytical tool for the advanced spectroscopic characterization of rare-earth-doped nanomaterials.
{"title":"Eu3+ ion probe and Judd-Ofelt theory: A computational approach to determine Er3+ parameters in NaGdxYb1-xF4 nanomaterials","authors":"Jiayu Tian , Cong Zhang , Qunqun Fan, Haoxin Su, Zhixin Chen, Guozhong Ren","doi":"10.1016/j.physb.2026.418256","DOIUrl":"10.1016/j.physb.2026.418256","url":null,"abstract":"<div><div>Rare-earth-doped nanomaterials have gained widespread application across numerous fields due to their excellent luminescence stability. Among them, Er<sup>3+</sup> ions serve dual functions as both highly efficient luminescent centers and sensitive optical probes of local ion environments. However, a thorough and systematic understanding of the luminescence behavior in Er<sup>3+</sup>-doped NaGdYbF<sub>4</sub> nanomaterials remains limited. To address this issue, this study proposes an innovative spectroscopic analysis strategy: an emission-based approach combined with Judd-Ofelt (J-O) theory, using Eu<sup>3+</sup> as an internal spectroscopic probe. Monodisperse Er<sup>3+</sup>/Eu<sup>3+</sup> co-doped NaGdYbF<sub>4</sub> nanomaterials were successfully synthesized. Utilizing this method, the J-O intensity parameters for Er<sup>3+</sup> (Ω<sub>2</sub> = 1.79–1.88, Ω<sub>4</sub> = 0.60–0.69) can be indirectly determined while simultaneously ascertaining its actual doping concentration. The Ω parameters obtained from the experiments show strong consistency with those reported for similar fluoride host systems, fully demonstrating the reliability of the proposed method. Therefore, this study establishes a novel emission-based pathway for indirectly obtaining J-O parameters for Er<sup>3+</sup> ions, providing a practical and effective analytical tool for the advanced spectroscopic characterization of rare-earth-doped nanomaterials.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418256"},"PeriodicalIF":2.8,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940308","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 : 2026-01-05DOI: 10.1016/j.physb.2026.418260
Yanqiu Zhang , Haibin Bai , Xiuying Liu , Xu Liu , Zheng Wu , Xin Wang , Yuhang Zhang , Baojiu Chen
Quantum cutting (QC) process is preferable in enhancing the photoconversion efficiency of silicon-based solar cells. In this work, the mechanism and efficiency for QC in NaX(MoO4)2: Tb3+/Yb3+(X = Gd, Y) phosphors are elucidated based on the analysis of spectroscopic properties. The effects of Yb3+ concentration on spectral properties including excitation and emission were discussed in detail. Furthermore, Yb3+ concentration-dependent fluorescent lifetimes at different excitation wavelengths were studied. The direct energy transfer process from Tb3+ to Yb3+ was confirmed based on the luminescent properties and fluorescent lifetimes, and the mechanism for QC was attributed to the process. Thereby, the quantum cutting efficiency (QCE) was calculated according to the direct energy transfer process. Finally, the comparison of QC performance in NaX(MoO4)2: Tb3+/Yb3+(X = Gd, Y) phosphors was carried, and it was found that NaGd(MoO4)2: Tb3+/Yb3+ phosphor with better QC performance will be a candidate for application in silicon-based solar cells.
{"title":"Quantum cutting behavior in NaX(MoO4)2: Tb3+/Yb3+(X=Gd, Y) phosphors","authors":"Yanqiu Zhang , Haibin Bai , Xiuying Liu , Xu Liu , Zheng Wu , Xin Wang , Yuhang Zhang , Baojiu Chen","doi":"10.1016/j.physb.2026.418260","DOIUrl":"10.1016/j.physb.2026.418260","url":null,"abstract":"<div><div>Quantum cutting (QC) process is preferable in enhancing the photoconversion efficiency of silicon-based solar cells. In this work, the mechanism and efficiency for QC in NaX(MoO<sub>4</sub>)<sub>2</sub>: Tb<sup>3+</sup>/Yb<sup>3+</sup>(X = Gd, Y) phosphors are elucidated based on the analysis of spectroscopic properties. The effects of Yb<sup>3+</sup> concentration on spectral properties including excitation and emission were discussed in detail. Furthermore, Yb<sup>3+</sup> concentration-dependent fluorescent lifetimes at different excitation wavelengths were studied. The direct energy transfer process from Tb<sup>3+</sup> to Yb<sup>3+</sup> was confirmed based on the luminescent properties and fluorescent lifetimes, and the mechanism for QC was attributed to the process. Thereby, the quantum cutting efficiency (QCE) was calculated according to the direct energy transfer process. Finally, the comparison of QC performance in NaX(MoO<sub>4</sub>)<sub>2</sub>: Tb<sup>3+</sup>/Yb<sup>3+</sup>(X = Gd, Y) phosphors was carried, and it was found that NaGd(MoO<sub>4</sub>)<sub>2</sub>: Tb<sup>3+</sup>/Yb<sup>3+</sup> phosphor with better QC performance will be a candidate for application in silicon-based solar cells.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418260"},"PeriodicalIF":2.8,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940309","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 : 2026-01-03DOI: 10.1016/j.physb.2025.418230
P. Djorwé , S. Abdel-Khalek , J.-X. Peng , A.-H. Abdel-Aty , K.S. Nisar
Engineering quantum resources that survive against environmental temperature is of great interest for modern quantum technologies. However, it is a tricky task to synthetize such quantum states. Here, we propose a scheme to generate highly resilient tripartite entanglement and quantum coherence against thermal fluctuations. Our benchmark model consists of a mechanical resonator driven by two electromagnetic fields, which are optically coupled. A modulated photon hopping captures the optical coupling, and each optical cavity hosts saturable gain or loss. When the saturable gain/loss are off, we observe a slightly enhancement of both tripartite entanglement and quantum coherence for an appropriate tuning of the phase modulation. When the saturation effects are turned on, we observe a significant enhancement of the tripartite entanglement, up to one order of magnitude, together with a moderate improvement of the quantum coherence. More interestingly, our results show that the threshold thermal phonon number for preserving tripartite entanglement in our proposal has been postponed up to two order of magnitude stronger than when the saturation effects are not accounted. The inclusion of saturable gain/loss in our proposal induces noise-tolerant quantum resources, and may lead to room temperature quantum applications such as quantum information processing, and quantum computational tasks. Our findings are quite general, and suggest saturation nonlinear effects as a tool for engineering thermal-immune quantum correlations.
{"title":"Noise-tolerant tripartite entanglement and quantum coherence via saturation effects","authors":"P. Djorwé , S. Abdel-Khalek , J.-X. Peng , A.-H. Abdel-Aty , K.S. Nisar","doi":"10.1016/j.physb.2025.418230","DOIUrl":"10.1016/j.physb.2025.418230","url":null,"abstract":"<div><div>Engineering quantum resources that survive against environmental temperature is of great interest for modern quantum technologies. However, it is a tricky task to synthetize such quantum states. Here, we propose a scheme to generate highly resilient tripartite entanglement and quantum coherence against thermal fluctuations. Our benchmark model consists of a mechanical resonator driven by two electromagnetic fields, which are optically coupled. A modulated photon hopping <span><math><mi>J</mi></math></span> captures the optical coupling, and each optical cavity hosts saturable gain or loss. When the saturable gain/loss are off, we observe a slightly enhancement of both tripartite entanglement and quantum coherence for an appropriate tuning of the phase modulation. When the saturation effects are turned on, we observe a significant enhancement of the tripartite entanglement, up to one order of magnitude, together with a moderate improvement of the quantum coherence. More interestingly, our results show that the threshold thermal phonon number for preserving tripartite entanglement in our proposal has been postponed up to two order of magnitude stronger than when the saturation effects are not accounted. The inclusion of saturable gain/loss in our proposal induces noise-tolerant quantum resources, and may lead to room temperature quantum applications such as quantum information processing, and quantum computational tasks. Our findings are quite general, and suggest saturation nonlinear effects as a tool for engineering thermal-immune quantum correlations.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418230"},"PeriodicalIF":2.8,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940245","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}
Polycrystalline LaCr1-xWxO3 (0.0 ≤ x ≤ 0.2) perovskite oxide materials were successfully synthesized by solid state method. Powder X-ray diffraction (XRD) analysis showed an orthorhombic crystal structure within the Pnma space group. Crystallographic parameters, lattice strain, and dislocation density increased with increasing W6+ doping contents in the LaCrO3 compound. The expansion in the crystal lattice is due to the doping of W6+ at Cr3+ for charge neutrality is expected to result in partial reduction of W6+ (0.61 Å, high spin) to W4+ (0.66 Å, high spin; Coordination number VI), while Cr3+ (0.615 Å, Coordination number VI) remains stable. Impedance analysis revealed that the dielectric constant exhibited a decreasing trend with increasing frequency. Nyquist and Cole-Cole plots were used to study the conduction phenomenon within these orthochromites through grain boundaries. Rundle's cell equivalent circuit along with the variation of its parameters has been reported and discussed as novelty surpassing the previous study of similar perovskite materials. The enhanced dielectric response and how loss indicate efficient charge storage through interfacial polarization, which is conceptually analogous to capacitive energy storage mechanism.
{"title":"Interlinked structural, dielectric and optical properties of W-doped LaCrO3 (0.0 ≤ x ≤ 0.2) materials for possible energy storage applications","authors":"Aqsa Yaqoob , Ahsanul Kabir , Noureddine Elboughdiri , Uzma Hira","doi":"10.1016/j.physb.2026.418249","DOIUrl":"10.1016/j.physb.2026.418249","url":null,"abstract":"<div><div>Polycrystalline LaCr<sub>1-<em>x</em></sub>W<sub><em>x</em></sub>O<sub>3</sub> (0.0 ≤ <em>x</em> ≤ 0.2) perovskite oxide materials were successfully synthesized by solid state method. Powder X-ray diffraction (XRD) analysis showed an orthorhombic crystal structure within the <em>Pnma</em> space group. Crystallographic parameters, lattice strain, and dislocation density increased with increasing W<sup>6+</sup> doping contents in the LaCrO<sub>3</sub> compound. The expansion in the crystal lattice is due to the doping of W<sup>6+</sup> at Cr<sup>3+</sup> for charge neutrality is expected to result in partial reduction of W<sup>6+</sup> (0.61 Å, high spin) to W<sup>4+</sup> (0.66 Å, high spin; Coordination number VI), while Cr<sup>3+</sup> (0.615 Å, Coordination number VI) remains stable. Impedance analysis revealed that the dielectric constant exhibited a decreasing trend with increasing frequency. Nyquist and Cole-Cole plots were used to study the conduction phenomenon within these orthochromites through grain boundaries. Rundle's cell equivalent circuit along with the variation of its parameters has been reported and discussed as novelty surpassing the previous study of similar perovskite materials. The enhanced dielectric response and how loss indicate efficient charge storage through interfacial polarization, which is conceptually analogous to capacitive energy storage mechanism.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418249"},"PeriodicalIF":2.8,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940239","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 : 2026-01-02DOI: 10.1016/j.physb.2025.418232
L. Malkija , M.M. Latha , M.S. Mani Rajan
We analyze the magnetization evolution of a two dimensional ferromagnetic system with next-nearest-neighbor(NNN) in addition to nearest neighbor(NN) and anisotropic interactions. We derive the dynamical equations of the system using the Dyson–Maleev (DM) transformation alongside a coherent state ansatz. We then perform an analytical investigation of modulation instability (MI) to explore the system’s nonlinear excitations. Special attention is given to the role of next-nearest-neighbor (NNN) interactions and anisotropic exchange interactions. Their influence on the MI gain spectra is analyzed comprehensively and presented through detailed graphical representations.
{"title":"Effect of NNN interaction on soliton stability in a 2D ferromagnetic spin system—An analytical approach","authors":"L. Malkija , M.M. Latha , M.S. Mani Rajan","doi":"10.1016/j.physb.2025.418232","DOIUrl":"10.1016/j.physb.2025.418232","url":null,"abstract":"<div><div>We analyze the magnetization evolution of a two dimensional ferromagnetic system with next-nearest-neighbor(NNN) in addition to nearest neighbor(NN) and anisotropic interactions. We derive the dynamical equations of the system using the Dyson–Maleev (DM) transformation alongside a coherent state ansatz. We then perform an analytical investigation of modulation instability (MI) to explore the system’s nonlinear excitations. Special attention is given to the role of next-nearest-neighbor (NNN) interactions and anisotropic exchange interactions. Their influence on the MI gain spectra is analyzed comprehensively and presented through detailed graphical representations.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418232"},"PeriodicalIF":2.8,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940238","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 : 2026-01-02DOI: 10.1016/j.physb.2025.418217
Mohanad Ahmed Abdulmahdi , Amin Habbeb Al-Khursan
This work investigates four-wave mixing (FWM) generation in a double quantum-dot-metal nanoparticle (DQD-MNP) structure under two control optical fields and a probe field carrying an orbital angular momentum (OAM) vortex. The adiabatic case with a dark state is considered. Probe and generated fields with spatial dependence are discussed, and analytical relations are obtained. The generated FWM increases while the probe intensity declines due to conversion and absorption. The generated field resulting from the DQD-MNP weak coupling case is lower than that of the strong case. There is a crossing point between probe-FWM fields, where the absorption is naturalized. The generation exceeds absorption under the influence of two control fields, resulting from adiabatic processes. FWM signals increase with OAM number, and the OAM effect is apparent, offering an opportunity in optical applications. Both the probe and FWM-generated signals have a dip. Then, the first control field raises both the probe and FWM signals. This behavior is attributed to the dark state effect. The FWM exhibits a linear, monotonic decrease with increasing absorption depth, while the probe signal diminishes due to its inherent weakness. The OAM number raises the peaks of the probe and FWM fields, and their peaks are shifted from the vortex with this number. The higher OAM numbers reduce absorption. The strong quantum correlation (and reduced losses) created in the system studied here is vital for emerging applications such as OAM-based quantum memory, structured beam manipulation, and high-dimensional data transmission.
{"title":"Four-wave mixing in the DQD-MNP system under the orbital angular momentum light in the adiabatic case","authors":"Mohanad Ahmed Abdulmahdi , Amin Habbeb Al-Khursan","doi":"10.1016/j.physb.2025.418217","DOIUrl":"10.1016/j.physb.2025.418217","url":null,"abstract":"<div><div>This work investigates four-wave mixing (FWM) generation in a double quantum-dot-metal nanoparticle (DQD-MNP) structure under two control optical fields and a probe field carrying an orbital angular momentum (OAM) vortex. The adiabatic case with a dark state is considered. Probe and generated fields with spatial dependence are discussed, and analytical relations are obtained. The generated FWM increases while the probe intensity declines due to conversion and absorption. The generated field resulting from the DQD-MNP weak coupling case is lower than that of the strong case. There is a crossing point between probe-FWM fields, where the absorption is naturalized. The generation exceeds absorption under the influence of two control fields, resulting from adiabatic processes. FWM signals increase with OAM number, and the OAM effect is apparent, offering an opportunity in optical applications. Both the probe and FWM-generated signals have a dip. Then, the first control field raises both the probe and FWM signals. This behavior is attributed to the dark state effect. The FWM exhibits a linear, monotonic decrease with increasing absorption depth, while the probe signal diminishes due to its inherent weakness. The OAM number raises the peaks of the probe and FWM fields, and their peaks are shifted from the vortex with this number. The higher OAM numbers reduce absorption. The strong quantum correlation (and reduced losses) created in the system studied here is vital for emerging applications such as OAM-based quantum memory, structured beam manipulation, and high-dimensional data transmission.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418217"},"PeriodicalIF":2.8,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940306","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 : 2026-01-02DOI: 10.1016/j.physb.2026.418243
Diwen Liu , Lanhua Wu , Huiling Zhang , Xiaowei Dai , Fang Liu , Rongjian Sa , Jianzhi Sun
This study presents the first systematic, first-principles investigation of X3MH5 (X = K, Rb, Cs; M = Pd, Pt) ternary hydrides, with a focus on their hydrogen storage and fundamental physical properties. The thermodynamic and dynamic stability of this unexplored family is rigorously confirmed through calculations of formation energies and phonon spectra. All compounds except Cs3PtH5 are mechanically stable and exhibit ductile behavior. The Pd-based hydrides show moderate gravimetric capacities (0.99−2.20 wt%) with notably low hydrogen desorption temperatures (179.3−198.3 K), whereas their Pt-based counterparts have lower capacities (0.84−1.59 wt%) but higher desorption temperatures (242.4−261.5 K). K3PdH5 and Rb3PdH5 exhibit direct-gap behavior, while Cs3PdH5 and all X3PtH5 compounds are indirect-gap materials. Furthermore, these hydrides exhibit strong ultraviolet absorption. This comprehensive work not only unveils the fundamental characteristics of these hydrides but also highlights their dual potential for applications in both optoelectronics and low-temperature hydrogen storage.
{"title":"First-principles evaluation of X3MH5 (X = K, Rb, Cs; M = Pd, Pt) ternary hydrides for hydrogen storage and optoelectronic applications","authors":"Diwen Liu , Lanhua Wu , Huiling Zhang , Xiaowei Dai , Fang Liu , Rongjian Sa , Jianzhi Sun","doi":"10.1016/j.physb.2026.418243","DOIUrl":"10.1016/j.physb.2026.418243","url":null,"abstract":"<div><div>This study presents the first systematic, first-principles investigation of X<sub>3</sub>MH<sub>5</sub> (X = K, Rb, Cs; M = Pd, Pt) ternary hydrides, with a focus on their hydrogen storage and fundamental physical properties. The thermodynamic and dynamic stability of this unexplored family is rigorously confirmed through calculations of formation energies and phonon spectra. All compounds except Cs<sub>3</sub>PtH<sub>5</sub> are mechanically stable and exhibit ductile behavior. The Pd-based hydrides show moderate gravimetric capacities (0.99−2.20 wt%) with notably low hydrogen desorption temperatures (179.3−198.3 K), whereas their Pt-based counterparts have lower capacities (0.84−1.59 wt%) but higher desorption temperatures (242.4−261.5 K). K<sub>3</sub>PdH<sub>5</sub> and Rb<sub>3</sub>PdH<sub>5</sub> exhibit direct-gap behavior, while Cs<sub>3</sub>PdH<sub>5</sub> and all X<sub>3</sub>PtH<sub>5</sub> compounds are indirect-gap materials. Furthermore, these hydrides exhibit strong ultraviolet absorption. This comprehensive work not only unveils the fundamental characteristics of these hydrides but also highlights their dual potential for applications in both optoelectronics and low-temperature hydrogen storage.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418243"},"PeriodicalIF":2.8,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940241","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 : 2025-12-31DOI: 10.1016/j.physb.2025.418207
B.C. Manjunatha , Sheik Abdul Sattar , J. Kavana , P. Shankar , H.S. Yoganand , G.V. Ashok Reddy , K. Naveen Kumar , N. Pushpa
Nickel-doped calcium nano ferrites (NixCa1–xFe2O4; x = 0.00–0.25) were synthesized using solution combustion to investigate the influence of Ni2+ substitution on their structural, electrical, and magnetic properties. X-ray diffraction confirmed single-phase orthorhombic NCAF with crystallite sizes of 34–39 nm, decreasing with increasing Ni content due to ionic size effects. FTIR analysis verified metal–oxygen vibrations at tetrahedral and octahedral sites, with minor band shifts induced by Ni incorporation. EDX confirmed the elemental composition within the required ratios. SEM and TEM images showed homogeneous, porous nanocrystalline structures with minimal phase separation and preferential orientation, especially for Ni0.25Ca0.75Fe2O4. Dielectric and AC conductivity studies indicated Maxwell–Wagner interfacial polarization and hopping conduction via Fe2+/Fe3+ ions, consistent with Jonscher's power law. Impedance and modulus spectroscopy revealed non-Debye relaxation dominated by grain boundary effects, with relaxation times ranging from 1.59 μs to 79.60 μs. AC conductivity followed Verwey's hopping mechanism, and frequency-dependent behaviour suggested enhanced domain wall motion. Magnetic hysteresis measurements (VSM) showed that Ni2+ substitution enhances magnetic performance, with maximum saturation magnetization (Ms ≈ 19.33 emu/g), coercivity (Hc ≈ 167.25 Oe), and remanence (Mr ≈ 4.71 emu/g) observed at x = 0.15. Overall, increasing Ni content improves Ms, Mr, and ηB. The optimized NCAF compositions exhibit promising electrical and magnetic characteristics suitable for advanced magneto-electronic applications.
{"title":"Nickel-doped calcium nano ferrites suitable for magneto-electronic applications","authors":"B.C. Manjunatha , Sheik Abdul Sattar , J. Kavana , P. Shankar , H.S. Yoganand , G.V. Ashok Reddy , K. Naveen Kumar , N. Pushpa","doi":"10.1016/j.physb.2025.418207","DOIUrl":"10.1016/j.physb.2025.418207","url":null,"abstract":"<div><div>Nickel-doped calcium nano ferrites (Ni<sub>x</sub>Ca<sub>1–x</sub>Fe<sub>2</sub>O<sub>4</sub>; x = 0.00–0.25) were synthesized using solution combustion to investigate the influence of Ni<sup>2+</sup> substitution on their structural, electrical, and magnetic properties. X-ray diffraction confirmed single-phase orthorhombic NCAF with crystallite sizes of 34–39 nm, decreasing with increasing Ni content due to ionic size effects. FTIR analysis verified metal–oxygen vibrations at tetrahedral and octahedral sites, with minor band shifts induced by Ni incorporation. EDX confirmed the elemental composition within the required ratios. SEM and TEM images showed homogeneous, porous nanocrystalline structures with minimal phase separation and preferential orientation, especially for Ni<sub>0.25</sub>Ca<sub>0.75</sub>Fe<sub>2</sub>O<sub>4</sub>. Dielectric and AC conductivity studies indicated Maxwell–Wagner interfacial polarization and hopping conduction via Fe<sup>2+</sup>/Fe<sup>3+</sup> ions, consistent with Jonscher's power law. Impedance and modulus spectroscopy revealed non-Debye relaxation dominated by grain boundary effects, with relaxation times ranging from 1.59 μs to 79.60 μs. AC conductivity followed Verwey's hopping mechanism, and frequency-dependent behaviour suggested enhanced domain wall motion. Magnetic hysteresis measurements (VSM) showed that Ni<sup>2+</sup> substitution enhances magnetic performance, with maximum saturation magnetization (Ms ≈ 19.33 emu/g), coercivity (Hc ≈ 167.25 Oe), and remanence (Mr ≈ 4.71 emu/g) observed at x = 0.15. Overall, increasing Ni content improves Ms, Mr, and ηB. The optimized NCAF compositions exhibit promising electrical and magnetic characteristics suitable for advanced magneto-electronic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418207"},"PeriodicalIF":2.8,"publicationDate":"2025-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940240","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 : 2025-12-31DOI: 10.1016/j.physb.2025.418241
Lijun He , Yuhang Qin , Yueyue Wu , Liyan Wang , Mi Yu , Li zhang , Qijun Huang , Sizhe Wang , Cheng Mi , Peixuan Yang , Fuyu Yin , Wenzhe Li , Nan Zhang
In V2O5-based resistive random-access memory (V2O5-RRAM), the structural stability of Al-, Ga-, and Si-doped configurations, as well as the underlying physical mechanisms by which dopants regulate oxygen-vacancy (VO) formation and the uniformity of conductive filaments (CFs), are investigated. Based on first-principles calculations, the effects of different dopants (Al, Ga, and Si) on the electronic structure of V2O5 are systematically examined, including the formation energy and thermal stability of the doped structures, the formation energy of VO, Bader charge analysis, the density of states (DOS), and the dopant–VO interactions under various doping conditions. The results indicate that Al, Ga, and Si doping can all effectively induce oxygen atoms to contribute impurity states, thereby facilitating the formation of VO; among them, Al doping yields the lowest VO formation energy. The formation-energy and stability analyses further demonstrate that the Si-doped configuration exhibits superior structural stability. Charge-transfer analysis reveals that Si doping more strongly promotes charge redistribution, which is conducive to CFs formation. The DOS results suggest that Al dopants more effectively enhance the electrical conductivity of V2O5. Moreover, the dopant–VO interaction analysis shows that Al dopants can interact efficiently with VO, thereby improving the uniformity of CFs.
{"title":"Study on resistive switching characteristics of doped V2O5-X materials (X = metals Al, Ga and non-metal Si)","authors":"Lijun He , Yuhang Qin , Yueyue Wu , Liyan Wang , Mi Yu , Li zhang , Qijun Huang , Sizhe Wang , Cheng Mi , Peixuan Yang , Fuyu Yin , Wenzhe Li , Nan Zhang","doi":"10.1016/j.physb.2025.418241","DOIUrl":"10.1016/j.physb.2025.418241","url":null,"abstract":"<div><div>In V<sub>2</sub>O<sub>5</sub>-based resistive random-access memory (V<sub>2</sub>O<sub>5</sub>-RRAM), the structural stability of Al-, Ga-, and Si-doped configurations, as well as the underlying physical mechanisms by which dopants regulate oxygen-vacancy (V<sub>O</sub>) formation and the uniformity of conductive filaments (CFs), are investigated. Based on first-principles calculations, the effects of different dopants (Al, Ga, and Si) on the electronic structure of V<sub>2</sub>O<sub>5</sub> are systematically examined, including the formation energy and thermal stability of the doped structures, the formation energy of V<sub>O</sub>, Bader charge analysis, the density of states (DOS), and the dopant–V<sub>O</sub> interactions under various doping conditions. The results indicate that Al, Ga, and Si doping can all effectively induce oxygen atoms to contribute impurity states, thereby facilitating the formation of V<sub>O</sub>; among them, Al doping yields the lowest V<sub>O</sub> formation energy. The formation-energy and stability analyses further demonstrate that the Si-doped configuration exhibits superior structural stability. Charge-transfer analysis reveals that Si doping more strongly promotes charge redistribution, which is conducive to CFs formation. The DOS results suggest that Al dopants more effectively enhance the electrical conductivity of V<sub>2</sub>O<sub>5</sub>. Moreover, the dopant–V<sub>O</sub> interaction analysis shows that Al dopants can interact efficiently with V<sub>O</sub>, thereby improving the uniformity of CFs.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"725 ","pages":"Article 418241"},"PeriodicalIF":2.8,"publicationDate":"2025-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145885386","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}
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