The European Physical Journal B最新文献

Exploring the electronic, elastic anisotropy, and thermodynamic properties of Li2SiO3 and Li2GeO3 compounds using first-principles calculations 利用第一原理计算探索 Li2SiO3 和 Li2GeO3 化合物的电子、弹性各向异性和热力学性质

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-03-02 DOI: 10.1140/epjb/s10051-025-00886-6

Jian-Li Ma, Zhi-Gang Fan, Qun Wei

{"title":"Exploring the electronic, elastic anisotropy, and thermodynamic properties of Li2SiO3 and Li2GeO3 compounds using first-principles calculations","authors":"Jian-Li Ma, Zhi-Gang Fan, Qun Wei","doi":"10.1140/epjb/s10051-025-00886-6","DOIUrl":"10.1140/epjb/s10051-025-00886-6","url":null,"abstract":"<div>The first-principles calculation was employed to investigate the electronic structure, mechanical properties, and thermodynamic properties of Li2SiO3 and Li2GeO3 compounds. The optimized lattice parameters and atomic positions are in good agreement with the available experiment datas. The calculated formation enthalpy and elastic constant indicated that Li2SiO3 and Li2GeO3 compounds were thermodynamic and mechanical stability, respectively. The elastic properties, including bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio, were computed based on the obtained elastic constants. Furthermore, the elastic anisotropy was characterized by the graphs of three-dimensional (3D) surface constructions of elastic modulus. Finally, the longitudinal sound velocity, transverse sound velocity, Debye temperature, and minimum thermal conductivity were estimated by the elastic moduli. The obtained results can provide the relevant support of physical parameters for the development and application of Li2SiO3 and Li2GeO3 compounds.<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 3","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529947","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

Speech perception: a model of word recognition

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-02-27 DOI: 10.1140/epjb/s10051-025-00882-w

Jean-Marc Luck, Anita Mehta

引用次数: 0

Single-particle spectrum of doped (textrm{C}_{20}textrm{H}_{12})-perylene

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-02-25 DOI: 10.1140/epjb/s10051-024-00859-1

Marcel Rodekamp, Evan Berkowitz, Christoph Gäntgen, Stefan Krieg, Thomas Luu, Johann Ostmeyer, Giovanni Pederiva

引用次数: 0

Optical high harmonic generation in Dirac materials

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-02-21 DOI: 10.1140/epjb/s10051-025-00885-7

S. Rakhmanov, K. Matchonov, H. Yusupov, K. Nasriddinov, D. Matrasulov

引用次数: 0

Influence of vertical throughflow on the linear and nonlinear stability analyses of Rayleigh–Bénard convection in a biviscous Bingham fluid saturating a porous medium

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-02-20 DOI: 10.1140/epjb/s10051-025-00884-8

Pankaj Barman, D. Srinivasachrya, Dipak Barman

{"title":"Influence of vertical throughflow on the linear and nonlinear stability analyses of Rayleigh–Bénard convection in a biviscous Bingham fluid saturating a porous medium","authors":"Pankaj Barman, D. Srinivasachrya, Dipak Barman","doi":"10.1140/epjb/s10051-025-00884-8","DOIUrl":"10.1140/epjb/s10051-025-00884-8","url":null,"abstract":"This article aims to investigate the influence of vertical throughflow on the stability analysis of a biviscous Bingham fluid-saturated horizontal porous layer. Specifically, both linear and nonlinear stability thresholds are examined. The Darcy–Brinkman law is employed to formulate the momentum equation for the system. In this study, all three types of boundary conditions are considered: rigid-rigid, rigid-free, and free-free. The well-known energy method is applied to conduct the nonlinear stability analysis, while the linear stability analysis is carried out using the normal mode approach. The resultant eigenvalue problems are solved using the bvp4c-scheme in MATLAB 2022(a). The critical Rayleigh number and the corresponding wave numbers are obtained numerically by minimizing the neutral stability curves for both theories, and are calculated for the specified values of the flow-governing parameters, with the results presented graphically. It is observed that an increase in the Péclet number (vertical throughflow) delays the onset of convection, whereas an increase in the biviscous Bingham fluid parameter accelerates the onset of convection.","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 2","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455403","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

Impact of rare-earth doping on tin disulfide for photocatalytic applications: a first principles insight

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-02-20 DOI: 10.1140/epjb/s10051-025-00874-w

Mohammed Mjahed, Hicham Bouda, El Mostafa Benchafia, El Mehdi Salmani, Hamid Ez-Zahraouy, Abdelilah Benyoussef

{"title":"Impact of rare-earth doping on tin disulfide for photocatalytic applications: a first principles insight","authors":"Mohammed Mjahed, Hicham Bouda, El Mostafa Benchafia, El Mehdi Salmani, Hamid Ez-Zahraouy, Abdelilah Benyoussef","doi":"10.1140/epjb/s10051-025-00874-w","DOIUrl":"10.1140/epjb/s10051-025-00874-w","url":null,"abstract":"The optoelectronic and photocatalytic properties of rare-earth components (RE(=) Ce, La, and Sm) incorporated into the (hbox {SnS}_2) structure were investigated using first principles simulations. The TB-mBJ (Tran–Blaha modified Becke–Johnson) approach was used to explore several novel properties. The observed electronic band gap energy of pure (hbox {SnS}_2) is (E_g = 2.4) eV, which is in good agreement with the reported experimental value of (E_g = 2.44) eV. Results show that doping (hbox {SnS}_2) with RE elements at a concentration of 6.25% significantly reduces the electronic band gap compared to pristine (hbox {SnS}_2). This reduction can be attributed to the smaller ionic radii of (hbox {Ce}^{3+}), (hbox {La}^{3+}), and (hbox {Sm}^{3+}) ions, as well as the appearance of new states hybridized by RE-4f within the band gap, leading to a remarkable enhancement of the absorption spectra in the visible light range. Additionally, the calculated edge positions of the conduction band minimum (CBM) and the valence band maximum (VBM) relative to the normal hydrogen electrode (NHE) for both pristine and RE-doped (hbox {SnS}_2) are optimal for water splitting. Consequently, doping (hbox {SnS}_2) with rare-earth elements appears to be a promising strategy for enhancing its photocatalytic activity in the visible light spectrum.","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 2","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455456","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

Local statistical moments to capture Kramers–Moyal coefficients

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-02-20 DOI: 10.1140/epjb/s10051-025-00883-9

Christian Wiedemann, Matthias Wächter, Jan A. Freund, Joachim Peinke

引用次数: 0

Structural and energetic stability of the lowest equilibrium structures of water clusters

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-02-18 DOI: 10.1140/epjb/s10051-025-00881-x

Vishwa K. Bhatt, Sajeev S. Chacko, Nitinkumar M. Bijewar, Balasaheb J. Nagare

{"title":"Structural and energetic stability of the lowest equilibrium structures of water clusters","authors":"Vishwa K. Bhatt, Sajeev S. Chacko, Nitinkumar M. Bijewar, Balasaheb J. Nagare","doi":"10.1140/epjb/s10051-025-00881-x","DOIUrl":"10.1140/epjb/s10051-025-00881-x","url":null,"abstract":"<div>Water molecules with their hydrogen bonding capability, exhibit exceptional properties in the bulk as well as in cluster form. In the present work, we study the size-dependent trends in the structure, energetics, bonding, ionisation potential, fragmentation pattern, and optical properties of water clusters in the size range of n = 2–20, and an interplay between them. We have extensively searched for the lowest energy structures of the water clusters using the artificial bee colony algorithm, optimised them first with the classical force field TIP4P and then relaxed at least 10 lowest energy structures using density functional theory. We have found new lowest energy structures for all the sizes as against the ones reported earlier. The structures and stability of water clusters are primarily dictated by the H-bond network. However, we found the weak van der Waals interactions also play a crucial role in stabilising the clusters giving them unique characteristics. Some of the clusters such as those with (n=4, 8, 10, 12) and 15 molecules were structurally symmetric, yet a close analysis of various properties reveals that the clusters with (n=4, 8, 12, 14) and 19 molecules are more stable than others. Spherical or nearly spherical clusters were found to be the most stable, corroborated by the shape deformation parameters and the fragmentation pattern, which indicated a higher likelihood of forming fragments of sizes (n=4, 8, 12, 14), and 16. A blueshift of the H-O-H vibrational modes and a redshift of the O–H stretching modes is seen for most clusters. Such characteristics in the vibrational spectra is associated with an increase in the H-bond strength which is seen to increase with size of the cluster. Large optical band gaps for (n=4, 8, 12) and 16 along with blueshifts in optical spectra implies these clusters to be chemically more stable than others.</div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 2","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143438715","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

Synthesis, structural characterization, and electrochemical properties of MgNiP2O7 for energy storage applications

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-02-17 DOI: 10.1140/epjb/s10051-025-00879-5

Youssef Ghandi, Siham El Mazouzi, Chaimaa Moukhfi, Hassan Mabrak, Ali Zourif, Rachid Fakhreddine, Malika Tridane, Said Belaaouad

{"title":"Synthesis, structural characterization, and electrochemical properties of MgNiP2O7 for energy storage applications","authors":"Youssef Ghandi, Siham El Mazouzi, Chaimaa Moukhfi, Hassan Mabrak, Ali Zourif, Rachid Fakhreddine, Malika Tridane, Said Belaaouad","doi":"10.1140/epjb/s10051-025-00879-5","DOIUrl":"10.1140/epjb/s10051-025-00879-5","url":null,"abstract":"<div>This study investigates the structural, optical, and electrochemical properties of MgNiP2O7, a promising material for energy storage and catalysis applications. The compound was synthesized using a sol–gel method and characterized through X-ray diffraction, Fourier-transform infrared spectroscopy, and UV–visible spectroscopy. X-ray analysis confirmed a monoclinic crystal structure with space group P21/c. Optical studies revealed two distinct band gap energies at 1.6 eV and 2.66 eV, indicating potential for optoelectronic applications. Electrochemical characterization, including cyclic voltammetry, electrochemical impedance spectroscopy, and chronoamperometry, enhanced electrocatalytic activity, particularly for the oxygen reduction reaction. The material exhibited high current density and stable performance over time, suggesting its suitability for energy storage systems such as batteries and fuel cells. These findings highlight the multifunctional nature of MgNiP2O7 and its potential significance in developing sustainable energy technologies and environmental applications.<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 2","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430703","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

Role of correlation and spin-orbit coupling in (text {LuB}_{4}): a first principles study

IF 1.6 4区物理与天体物理

The European Physical Journal B Pub Date : 2025-02-15 DOI: 10.1140/epjb/s10051-025-00878-6

Ismail Sk, Joydeep Chatterjee, Arghya Taraphder, Nandan Pakhira

{"title":"Role of correlation and spin-orbit coupling in (text {LuB}_{4}): a first principles study","authors":"Ismail Sk, Joydeep Chatterjee, Arghya Taraphder, Nandan Pakhira","doi":"10.1140/epjb/s10051-025-00878-6","DOIUrl":"10.1140/epjb/s10051-025-00878-6","url":null,"abstract":"The recent observation of magnetization plateaus in rare-earth metallic tetraborides has drawn considerable attention to this class of materials. In this work, we investigate the electronic structure of one such canonical system, (text {LuB}_{4}), using first-principles density functional theory together with Coulomb correlation and spin-orbit coupling (SOC). The electronic band structures show that (text {LuB}_{4}) is a non-magnetic correlated metal with a completely filled 4f shell. The projected density of states (DOS) shows a continuum at the Fermi level (FL), arising mainly from hybridized Lu d and B p orbitals, along with some discrete peaks well separated from the continuum. These peaks arise mainly due to core-level Lu s, p and 4f atomic orbitals. Upon inclusion of SOC, the discrete peak arising due to Lu p is split into two peaks with (j = 1/2), (j = 3/2) while the peak arising from Lu 4f orbitals splits into two peaks with (j = 5/2) and (j = 7/2). These peaks will give rise to multiplet structure in core-level X-ray photo-emission spectroscopy and resonant inelastic X-ray scattering. Inclusion of correlation effects pushes the Lu 4f peak away from the FL, while the qualitative features remain intact. The present calculations will lead to an effective low-energy model for future investigation of transport and other properties.","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 2","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143423441","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