Pub Date : 2025-08-18DOI: 10.1007/s10948-025-07031-5
Ahmed Draoui, Saad Boudabia
This study explores the structural, mechanical, vibrational, and superconducting properties of magnesium hexahydride (MgH₆) under high pressure using first-principles density functional theory (DFT) with the generalized gradient approximation (GGA-PBE). Phonon dispersion calculations, performed via density functional perturbation theory (DFPT), reveal that MgH₆ achieves dynamic stability above 295 GPa, as evidenced by the absence of imaginary frequencies in the vibrational spectrum. While imaginary modes persist at lower pressures (150–290 GPa), their localized nature ensures minimal impact on the overall electron–phonon coupling strength. The calculated elastic constants satisfy the Born-Huang criteria, confirming mechanical stability across the 150–400 GPa range. By solving the Migdal-Eliashberg equations with a Coulomb pseudopotential (μ* = 0.136), we predict a maximum superconducting critical temperature (({T}_{C})) of 238 K at 290 GPa. This peak ({T}_{C}) correlates with enhanced coupling from phonon softening near the stability threshold, underscoring the interplay between dynamic stability and superconductivity. Our results highlight MgH₆ as a promising high-temperature superconductor and provide insights into the stabilization mechanisms of hydrogen-rich compounds under extreme conditions.
{"title":"First-Principles Investigation of Stability and Superconductivity in Magnesium Hexahydride Under High Pressures","authors":"Ahmed Draoui, Saad Boudabia","doi":"10.1007/s10948-025-07031-5","DOIUrl":"10.1007/s10948-025-07031-5","url":null,"abstract":"<div><p>This study explores the structural, mechanical, vibrational, and superconducting properties of magnesium hexahydride (MgH₆) under high pressure using first-principles density functional theory (DFT) with the generalized gradient approximation (GGA-PBE). Phonon dispersion calculations, performed via density functional perturbation theory (DFPT), reveal that MgH₆ achieves dynamic stability above 295 GPa, as evidenced by the absence of imaginary frequencies in the vibrational spectrum. While imaginary modes persist at lower pressures (150–290 GPa), their localized nature ensures minimal impact on the overall electron–phonon coupling strength. The calculated elastic constants satisfy the Born-Huang criteria, confirming mechanical stability across the 150–400 GPa range. By solving the Migdal-Eliashberg equations with a Coulomb pseudopotential (<i>μ</i><sup><i>*</i></sup> = 0.136), we predict a maximum superconducting critical temperature (<span>({T}_{C})</span>) of 238 K at 290 GPa. This peak <span>({T}_{C})</span> correlates with enhanced coupling from phonon softening near the stability threshold, underscoring the interplay between dynamic stability and superconductivity. Our results highlight MgH₆ as a promising high-temperature superconductor and provide insights into the stabilization mechanisms of hydrogen-rich compounds under extreme conditions.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"38 5","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144868700","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 : 2025-08-13DOI: 10.1007/s10948-025-07034-2
S. Sidi Ahmed, S. Sidi Mohamed, M. Vall
Using Monte Carlo simulation (MCS), we study thermal and hysteresis behaviors of a mixed spin-1/2 and spin-3/2 ferromagnetic Ising model in the presence of crystal and external magnetic fields for a quasi-one dimensional system characterized by a lattice of length (textrm{L}) and width (textrm{L}') with (textrm{L}'ll textrm{L}). We show that the effect of the external field on the form of the susceptibility curve is related to the change of (textrm{L}). Our results reveal that this system exhibits a first- to second-order phase transition at reduced temperature (t=0.5). Critical exponents are also calculated and compared with those obtained in previous studies. The ground-state phase diagrams of the system are also reported at temperature (textrm{T}simeq 0).
利用蒙特卡罗模拟(Monte Carlo simulation, MCS)研究了在晶体和外磁场存在下,以晶格长度为(textrm{L}),晶格宽度为(textrm{L}')为(textrm{L}'ll textrm{L})为特征的准一维系统的混合自旋-1/2和自旋-3/2铁磁Ising模型的热滞特性。结果表明,外场对磁化率曲线形式的影响与(textrm{L})的变化有关。我们的结果表明,该体系在还原温度下表现出一阶到二阶的相变(t=0.5)。计算了临界指数,并与前人的研究结果进行了比较。系统的基态相图也被报道在温度(textrm{T}simeq 0)。
{"title":"Magnetic Behavior of Quasi-One-Dimensional Nanostructures in the Presence of the Crystal and External Magnetic Fields: Monte Carlo Study","authors":"S. Sidi Ahmed, S. Sidi Mohamed, M. Vall","doi":"10.1007/s10948-025-07034-2","DOIUrl":"10.1007/s10948-025-07034-2","url":null,"abstract":"<div><p>Using Monte Carlo simulation (MCS), we study thermal and hysteresis behaviors of a mixed spin-1/2 and spin-3/2 ferromagnetic Ising model in the presence of crystal and external magnetic fields for a quasi-one dimensional system characterized by a lattice of length <span>(textrm{L})</span> and width <span>(textrm{L}')</span> with <span>(textrm{L}'ll textrm{L})</span>. We show that the effect of the external field on the form of the susceptibility curve is related to the change of <span>(textrm{L})</span>. Our results reveal that this system exhibits a first- to second-order phase transition at reduced temperature <span>(t=0.5)</span>. Critical exponents are also calculated and compared with those obtained in previous studies. The ground-state phase diagrams of the system are also reported at temperature <span>(textrm{T}simeq 0)</span>.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"38 4","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144832201","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
We utilized 3D-MLSI (three-dimensional magnetic low-temperature superconducting interference) simulations to investigate the inductance and effective areas of slit-shape SQUIDs, directly coupled magnetometers, as well as one- and two-level coupled magnetometers. For slit-shape SQUIDs, the impact of five parameters, slit length, slit width, linewidth, film thickness, and London penetration depth, on the inductance was systematically evaluated. In the case of directly coupled magnetometers, with the outer side length of the pickup loop fixed at 10 mm, we explored the effect of varying the inner side length on the effective area. For both one- and two-level coupled magnetometers, flux transformers with square and circular input coils were designed, corresponding to square and circular apertures in the SQUID chip. The influence of the inner side length or inner diameter of the SQUID chip and the input coil on the inductance, mutual inductance, coupling coefficient, and effective area was analyzed. The results indicate that under the optimal parameter configuration, the directly coupled magnetometers achieved a maximum effective area of 0.35 mm(^2), one-level coupled magnetometers reached 4.5 mm(^{2}), and the two-level coupled magnetometers achieved 0.88 mm(^{2}). These findings provide valuable information on the design and optimization of magnetometers, with the goal of enhancing their effective areas and sensitivity to magnetic fields.
利用3D-MLSI(三维磁性低温超导干涉)模拟研究了狭缝形状squid、直接耦合磁强计以及一级和二级耦合磁强计的电感和有效面积。对于狭缝形状的squid,系统地评估了狭缝长度、狭缝宽度、线宽、薄膜厚度和伦敦穿透深度五个参数对电感的影响。在直接耦合磁力计的情况下,将拾取环的外侧长度固定为10 mm,我们探索了改变内侧长度对有效面积的影响。针对单电平耦合磁强计和双电平耦合磁强计,分别设计了方形和圆形输入线圈的磁通互感器,分别对应SQUID芯片的方形和圆形孔径。分析了SQUID芯片与输入线圈的内径或内径对电感、互感、耦合系数和有效面积的影响。结果表明:在最优参数配置下,直接耦合磁强计最大有效面积为0.35 mm (^2),一级耦合磁强计最大有效面积为4.5 mm (^{2}),二级耦合磁强计最大有效面积为0.88 mm (^{2})。这些发现为磁强计的设计和优化提供了有价值的信息,目的是提高磁强计的有效面积和对磁场的灵敏度。
{"title":"Inductance Simulation and Design Optimization of High-Temperature Superconducting Magnetometers Based on 3D-MLSI","authors":"Xiaoliang Wang, Wenzhi Zhang, Yicong Huang, Wenqian Liu, Shangqing Li, Chaoyun Zhang, Enhua Chen, Songling Xiao, Shuo Xiang, Tuo Zhang, Jianxin Lin","doi":"10.1007/s10948-025-07032-4","DOIUrl":"10.1007/s10948-025-07032-4","url":null,"abstract":"<div><p>We utilized 3D-MLSI (three-dimensional magnetic low-temperature superconducting interference) simulations to investigate the inductance and effective areas of slit-shape SQUIDs, directly coupled magnetometers, as well as one- and two-level coupled magnetometers. For slit-shape SQUIDs, the impact of five parameters, slit length, slit width, linewidth, film thickness, and London penetration depth, on the inductance was systematically evaluated. In the case of directly coupled magnetometers, with the outer side length of the pickup loop fixed at 10 mm, we explored the effect of varying the inner side length on the effective area. For both one- and two-level coupled magnetometers, flux transformers with square and circular input coils were designed, corresponding to square and circular apertures in the SQUID chip. The influence of the inner side length or inner diameter of the SQUID chip and the input coil on the inductance, mutual inductance, coupling coefficient, and effective area was analyzed. The results indicate that under the optimal parameter configuration, the directly coupled magnetometers achieved a maximum effective area of 0.35 mm<span>(^2)</span>, one-level coupled magnetometers reached 4.5 mm<span>(^{2})</span>, and the two-level coupled magnetometers achieved 0.88 mm<span>(^{2})</span>. These findings provide valuable information on the design and optimization of magnetometers, with the goal of enhancing their effective areas and sensitivity to magnetic fields.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"38 4","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145163095","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 : 2025-07-31DOI: 10.1007/s10948-025-07029-z
V. Sandu, L. Craciun, I. Ivan, A. M. Badea, R. Chidthong, F. Mihai, G. V. Aldica
In this study we present the effect of the irradiation of sintered MgB2 with protons of intermediate energies, from 8.6 to 15.07 MeV, at a constant fluence of 2.86 × 1016 p/cm2. We found clear evidence that the disorder generated by irradiation leads to a weak suppression of the critical temperature Tc and an increase of the critical current density Jc with increasing proton energy, as expected. However, it was found that thermomagnetic instabilities and vortex creep phenomena strongly depend on the ratio between proton range and the sample thickness. The number of the macroscopic flux jumps (MFJ) is highest and manifest up to 28 K in the sample with the proton range shorter than sample thickness (P1) and decrease as the proton energy increases. Similarly, the relaxation rate of the irreversible magnetization is the lowest in the sample P1 and increases with proton energy. We tentatively attribute this effect to the protons that stop within MgB2 and interact with the local structure/atomic composition.
{"title":"Effect of Proton Energy on the Superconducting Properties of MgB2 Submitted to Proton Beams at a Constant Fluence","authors":"V. Sandu, L. Craciun, I. Ivan, A. M. Badea, R. Chidthong, F. Mihai, G. V. Aldica","doi":"10.1007/s10948-025-07029-z","DOIUrl":"10.1007/s10948-025-07029-z","url":null,"abstract":"<div><p>In this study we present the effect of the irradiation of sintered MgB<sub>2</sub> with protons of intermediate energies, from 8.6 to 15.07 MeV, at a constant fluence of 2.86 × 10<sup>16</sup> p/cm<sup>2</sup>. We found clear evidence that the disorder generated by irradiation leads to a weak suppression of the critical temperature <i>T</i><sub>c</sub> and an increase of the critical current density <i>J</i><sub>c</sub> with increasing proton energy, as expected. However, it was found that thermomagnetic instabilities and vortex creep phenomena strongly depend on the ratio between proton range and the sample thickness. The number of the macroscopic flux jumps (MFJ) is highest and manifest up to 28 K in the sample with the proton range shorter than sample thickness (P<sub>1</sub>) and decrease as the proton energy increases. Similarly, the relaxation rate of the irreversible magnetization is the lowest in the sample P<sub>1</sub> and increases with proton energy. We tentatively attribute this effect to the protons that stop within MgB<sub>2</sub> and interact with the local structure/atomic composition.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"38 4","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145171224","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 : 2025-07-31DOI: 10.1007/s10948-025-07030-6
Yunhao Li, Zimeng Zeng, Jizheng Wu, Chen Si, Zheng Liu
Proximity-induced superconductivity with a clean interface has attracted much attention in recent years. We discuss how the commonly employed electron tunneling approximation can be hybridized with first-principles calculation to achieve a semi-quantitative characterization starting from the microscopic atomic structure. By using the graphene-Zn heterostructure as an example, we compare this approximated treatment to the full ab initio anisotropic Eliashberg formalism. Based on the calculation results, we show that interfacial effects beyond the electron tunneling approximation are noticeable even in a rather weakly coupled heterojunction.
{"title":"Quantifying Proximity-Induced Superconductivity from First-Principles Calculations","authors":"Yunhao Li, Zimeng Zeng, Jizheng Wu, Chen Si, Zheng Liu","doi":"10.1007/s10948-025-07030-6","DOIUrl":"10.1007/s10948-025-07030-6","url":null,"abstract":"<div><p>Proximity-induced superconductivity with a clean interface has attracted much attention in recent years. We discuss how the commonly employed electron tunneling approximation can be hybridized with first-principles calculation to achieve a semi-quantitative characterization starting from the microscopic atomic structure. By using the graphene-Zn heterostructure as an example, we compare this approximated treatment to the full ab initio anisotropic Eliashberg formalism. Based on the calculation results, we show that interfacial effects beyond the electron tunneling approximation are noticeable even in a rather weakly coupled heterojunction.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"38 4","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145171223","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 : 2025-07-30DOI: 10.1007/s10948-025-07027-1
Murad Murad, Zahid Ali, Shabana Naz
Physical properties of stable polytypic Laves phase binary intermetallics PrB2 (B = Cr, Mn and Fe) are investigated through DFT. The determined stable polytypic phases structural parameters reveal that PrCr2 and PrMn2 are stable in hexagonal and and PrFe2 stable in cubic phase respectively and are consistent with experiments. The electron charge density plots show the hybrid metallic-covalent bond between Pr and B in these intermetallics. The ground state magnetic phase optimizations and magnetic susceptibilities suggest that all the understudy compounds are stable ferromagnetic phases. The electronic and electrical properties of these intermetallics confirm their metallic nature. The analysis of electrical resistivities reveal that PrCr2 is a good conductor among the series. In addition, the computed elastic parameters demonstrate the mechanical stability of each polytypic phase; furthermore, these intermetallics are elastically anisotropic and incompressible.