The European Physical Journal B最新文献_第3页

First-principles assessment of the structural, phase transition, electronic, elastic and thermal properties of the semiconductor alloys AlSb1–xBix (x = 0, 0.25, 0.5, 0.75, 1) 半导体合金AlSb1-xBix （x = 0, 0.25, 0.5, 0.75, 1）的结构、相变、电子、弹性和热性能第一性原理评价

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-05-07 DOI: 10.1140/epjb/s10051-025-00923-4

W. Gouasmia, D. Boudjaadar, F. Oumelaz, O. Nemiri, H. Meradji, S. Ghemid, A. Boumaza, S. Bin Omran, D. Singh, R. Khenata

{"title":"First-principles assessment of the structural, phase transition, electronic, elastic and thermal properties of the semiconductor alloys AlSb1–xBix (x = 0, 0.25, 0.5, 0.75, 1)","authors":"W. Gouasmia, D. Boudjaadar, F. Oumelaz, O. Nemiri, H. Meradji, S. Ghemid, A. Boumaza, S. Bin Omran, D. Singh, R. Khenata","doi":"10.1140/epjb/s10051-025-00923-4","DOIUrl":"10.1140/epjb/s10051-025-00923-4","url":null,"abstract":"<div><p>In this work, an ab-initio assessment of the structural, phase transition, electronic, elastic and thermal properties of the semiconductor alloys AlSb<sub>1–<i>x</i></sub>Bi<sub><i>x</i></sub> (<i>x</i> = 0, 0.25, 0.5, 0.75, 1) was performed. The structural and elastic properties were analyzed using the Wu–Cohen generalized gradient approximation (WC-GGA), revealing that the zinc blende structure is energetically favored over the wurtzite structure. Phase transitions from zinc blende to NaCl and CsCl phases were identified at pressures ranging from 2.18 to 9.96 GPa, as determined using the Gibbs2 code. Electronic properties, calculated using the modified Becke–Johnson (mBJ) potential, indicated direct band gaps (Γ → Γ) for all compositions except AlSb, which exhibited an indirect band gap (Γ → X), suggesting potential optoelectronic applications. Thermal properties, including specific heat, entropy, and thermal expansion, were also investigated, showing consistent trends with increasing temperature. Moreover, the elastic properties revealed that increasing the bismuth (Bi) content generally led to reduced stiffness (lower shear and Young’s moduli), decreased hardness, increased brittleness, and reduced covalent bonding. However, a notable exception was observed at <i>x</i> = 0.75 where enhanced ductility was found; making this composition particularly interesting for balancing elastic properties. The results were compared with existing data for similar materials, providing a comprehensive theoretical foundation for understanding the multifaceted properties of AlSb₁₋ₓBiₓ alloys and their potential for technological applications.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 5","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143919088","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}

引用次数: 0

Short-time character of corrections to the generalized Kadanoff–Baym Ansatz 广义Kadanoff-Baym Ansatz修正的短时特征

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-05-07 DOI: 10.1140/epjb/s10051-025-00938-x

A. Kalvová, P. Lipavský

引用次数: 0

Enhancing vertical piezoelectricity in Al-doped β-Ga2O3 bilayer: a first-principles study 增强al掺杂β-Ga2O3双分子层的垂直压电性：第一性原理研究

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-05-07 DOI: 10.1140/epjb/s10051-025-00934-1

Yu-Lin Chen, Si-Lie Fu, Chun-An Wang, Jia-Yin Chen, Jing-Hua Wang, Rong-Rong Deng, Ya-Peng Xie, Xue-Lian Gao, Xian-Qiu Wu

{"title":"Enhancing vertical piezoelectricity in Al-doped β-Ga2O3 bilayer: a first-principles study","authors":"Yu-Lin Chen, Si-Lie Fu, Chun-An Wang, Jia-Yin Chen, Jing-Hua Wang, Rong-Rong Deng, Ya-Peng Xie, Xue-Lian Gao, Xian-Qiu Wu","doi":"10.1140/epjb/s10051-025-00934-1","DOIUrl":"10.1140/epjb/s10051-025-00934-1","url":null,"abstract":"<div><p>With increased requirements of electronic devices for the size and the thickness of piezoelectric materials, the research of two-dimensional (2D) piezoelectric materials becomes more significant. As a fourth-generation semiconductor, <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> has attracted much attention owing to its superior properties. In this work, <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> bilayer and its doped systems were investigated through first-principles calculations. The piezoelectric effect of pristine <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> bilayer is induced by substitutional doping. We choose three transition metal elements (i.e., Cu, Al, and In) as dopants and find that Al<sub>IV</sub>-doped <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> bilayer exhibits the best stability among these studied materials. Compared with published study on <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> monolayer, the flexibility of bilayer structure is better than the monolayer one when doping with Al element. More importantly, the out-of-plane piezoelectric coefficient <i>d</i><sub>31</sub> of bilayer (<span>(-)</span> 5.55 pm/V) is twice larger than that of monolayer (<span>(-)</span> 2.55 pm/V). These values are comparable with those of conventional bulk materials, like GaN (3.1 pm/V) and <i>α</i>-quartz (2.3 pm/V). Our works offer a novel two-dimensional material, making doped <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> bilayer promising for various applications in energy collectors and piezoelectric sensors.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 5","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143919087","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}

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From morphogenesis to morphodynamics neuroscience: modeling the growth of dendritic shape in pyramidal cells of the piriform cortex in infant rats 从形态发生到形态动力学神经科学：模拟幼年大鼠梨状皮质锥体细胞树突形状的生长

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-05-05 DOI: 10.1140/epjb/s10051-025-00917-2

Enver M. Oruro, Grace E. Pardo

{"title":"From morphogenesis to morphodynamics neuroscience: modeling the growth of dendritic shape in pyramidal cells of the piriform cortex in infant rats","authors":"Enver M. Oruro, Grace E. Pardo","doi":"10.1140/epjb/s10051-025-00917-2","DOIUrl":"10.1140/epjb/s10051-025-00917-2","url":null,"abstract":"<div><p>Within the framework of morphogenesis of complex systems proposed by Turing, Hely, and Lesne-Bourgine, we modeled the growth of the dendritic shape of the anterior piriform cortex (aPC) pyramidal cells within the first 2 weeks of the postnatal period of development. We used agent-based modeling with three diffusion models (microtubule-associated protein 2, tubulin, and calcium) and mathematical equations to represent the dendritic growth of developing neurons. We adjusted the timing and distribution of dendritic growth to fit experimental data from the literature. We first simulate the dendritic growth of aPC pyramidal cells adjusted to postnatal day (PND) 1, on which a group of neurons was simulated mimicking the development of dendritic growth from PND 1–7 (phase 1) and from PND 7 to 14 (phase 2). Our agent-based model produced simulated dendrites that fit the general characteristic morphology (branching and elongation) of actual aPC pyramidal cells. However, the simulation per dendritic layer only fits the morphology of L2 but not the L1b or L1a of the actual pyramidal cell. We discuss these results in the context of morphodynamics neuroscience in complex systems, where the particular characteristics of a neuron’s neighborhood could limit its dendritic growth. Each neighborhood is different for each brain region, and these interactions could define its shape. It could be that microcircuitry, the organization of efferent and afferent connectivity, learning, and contingencies, organizes the shape of a certain brain region.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 5","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908654","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}

引用次数: 0

Influence of biaxial strain on the optoelectronic properties of Se-doped monolayer MoTe2 双轴应变对掺杂硒单层MoTe2光电性能的影响

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-05-05 DOI: 10.1140/epjb/s10051-025-00932-3

Jinghao Wang, Guili Liu, Xiaotong Yang, Jianlin He, Mengting Ma, Ying Dai, Zilian Tian, Guoying Zhang

{"title":"Influence of biaxial strain on the optoelectronic properties of Se-doped monolayer MoTe2","authors":"Jinghao Wang, Guili Liu, Xiaotong Yang, Jianlin He, Mengting Ma, Ying Dai, Zilian Tian, Guoying Zhang","doi":"10.1140/epjb/s10051-025-00932-3","DOIUrl":"10.1140/epjb/s10051-025-00932-3","url":null,"abstract":"<div><p>In this paper, the effect of biaxial strain on the optoelectronic properties of Se-doped monolayer MoTe<sub>2</sub> (Se–MoTe₂) is systematically investigated using first-principles calculations based on density functional theory. The results demonstrate that the bandgap of the system increases from the intrinsic value of 1.049–1.064 eV upon substituting Te with Se while maintaining direct bandgap characteristics. The bandgap decreases significantly under biaxial tensile strain, with the system undergoing a semiconductor-to-metal transition at 12% tensile strain. Compressive strain induces a transition from direct to indirect bandgap and enhances charge transfer. Strain profoundly influences optical properties: Tensile strain causes red-shifted absorption and reflection peaks, increases the real part of the dielectric function, and elevates electron hopping probability. Conversely, compressive strain induces blue-shifted optical responses, with the absorption coefficient reaching a maximum value of 1.43 × 10<sup>5</sup> cm⁻<sup>1</sup> at – 9% strain, accompanied by substantial light absorption enhancement. These findings establish a theoretical foundation for the material's applications in optoelectronic devices.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 5","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908653","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}

引用次数: 0

Digital quantum simulation of reaction–diffusion systems on lattice 晶格上反应-扩散系统的数字量子模拟

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-05-03 DOI: 10.1140/epjb/s10051-025-00930-5

Louie Hong Yao

引用次数: 0

Phase transformation and reaction kinetics of BaK122 precursor synthesized via a two-step method 两步法合成BaK122前驱体的相变及反应动力学

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-04-29 DOI: 10.1140/epjb/s10051-025-00927-0

Xinyuan Liu, Xianping Zhang, Chiheng Dong, Minghui Tang, Dongliang Wang, Yanwei Ma

{"title":"Phase transformation and reaction kinetics of BaK122 precursor synthesized via a two-step method","authors":"Xinyuan Liu, Xianping Zhang, Chiheng Dong, Minghui Tang, Dongliang Wang, Yanwei Ma","doi":"10.1140/epjb/s10051-025-00927-0","DOIUrl":"10.1140/epjb/s10051-025-00927-0","url":null,"abstract":"<div><p>122-Type iron-based superconductors have gained considerable interest due to their potential for high-field applications. A two-step method for preparing BaK122 precursor powders is shown to enhance the superconducting performance of wires and tapes. However, impurities pose formidable challenges to enhancing critical current density, while their underlying causes remain an open question. In this work, the phase formation process of the two-step precursors was investigated. After sintering at 550 °C, iron arsenides and KFe<sub>2</sub>As<sub>2</sub> are generated in large quantities. The superconducting properties of the sample improve significantly when the sintering temperature is increased to 700 °C. However, the distribution of K and Ba elements in the 122-phase remains inhomogeneous. For the samples sintered at 850 °C, impurities are almost eliminated, resulting in the formation of high-purity Ba<sub>0.6</sub>K<sub>0.4</sub>Fe<sub>2</sub>As<sub>2</sub>. The reaction mechanisms for each exothermic process follow the Avrami-Erofeev equation and are expressed as <i>G</i>(<i>α</i>) = [− ln(1-<i>α</i>)]<sup>1<i>/n</i></sup>, which corresponds to the nucleation and crystal growth model. Based on the above results, we summarize the phase formation process of the two-step BaK122 precursor and propose a formation mechanism for the impurities. This study provides valuable insights into optimizing the sintering process and improving the purity of BaK122 precursors.</p><h3>Graphic Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 4","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143888541","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}

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Critical behaviour of the semi-infinite spin-2 Ising model 半无限自旋-2 Ising模型的临界行为

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-04-28 DOI: 10.1140/epjb/s10051-025-00929-y

N. Hachem, A. Ezzaime, M. El Bouziani

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Amplitude control and offset boosting of motion in the neuron-driven mechanical arm 神经元驱动机械臂运动的振幅控制和偏移增强

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-04-28 DOI: 10.1140/epjb/s10051-025-00925-2

Li Zhang, Wuyin Jin, Guolong Chen

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Structural and electronic properties of CaTiO3 polymorphs and 2D-derived systems: a theoretical investigation CaTiO3多晶和2d衍生系统的结构和电子特性：理论研究

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-04-26 DOI: 10.1140/epjb/s10051-025-00918-1

Marta Loletti, Costanza Borghesi, Riccardo Rurali, Giacomo Giorgi

{"title":"Structural and electronic properties of CaTiO3 polymorphs and 2D-derived systems: a theoretical investigation","authors":"Marta Loletti, Costanza Borghesi, Riccardo Rurali, Giacomo Giorgi","doi":"10.1140/epjb/s10051-025-00918-1","DOIUrl":"10.1140/epjb/s10051-025-00918-1","url":null,"abstract":"<p>Oxide perovskite materials exhibit intriguing optical and electrical properties that are widely exploited in ceramics and optoelectronic devices. With particular emphasis on its application for photocatalysis, this study aims to theoretically characterize the structural and electronic features of CaTiO<sub>3</sub>, both as a stand-alone material and as a possible component in heterostructures. By means of a campaign of <i>ab-initio</i> calculations, we have revised the polymorphic nature of the material through an extensive analysis of its structural and electronic properties. Although standard DFT clearly confirms its intrinsic underestimation in predicting the excited state properties, by applying the recently introduced DFT<span>(-frac{1}{2})</span> method to the bandgap and dispersion calculations, we find very good agreement with experimental reported data. Finally, we include the investigation of dimensionally reduced CaTiO<sub>3</sub>-based surfaces and nanosheets, opening the way to interesting possibilities for additional novel supports and photocatalysts with unique features.</p>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 4","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1140/epjb/s10051-025-00918-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143877716","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0