A NbTi superconducting dipole magnet was recently developed at the Institute of Modern Physics, Chinese Academy of Sciences, as a prototype coil for an advanced high-field facility. To assess its structural stability and performance throughout the whole operation process, both distributed optical fibers and embedded strain gauges were employed to monitor dynamic global strain distribution. The combination of embedded strain gauges and distributed optical fiber sensing technology provides a multi-dimensional, high-precision measurement method for the health detection of superconducting magnets. Both the global and single-point strains of the magnet system were monitored throughout the operating process, including the cooling and excitation phases. This combined approach establishes a layered monitoring pattern including specific point and distributed strain, facilitating a direct assessment of the overall uniformity of the coil structure and essential support for researching the design and electromagnetic characteristics of superconducting magnets.
{"title":"Distributed dynamic strain measurement based on Rayleigh scattering distributed fiber and embedded strain gauge for a NbTi superconducting dipole magnet","authors":"Yongjie Zhang, Zhengnan Han, Canjie Xin, Shijun Zheng, Yu Liang, Teng Tan, Mingzhi Guan","doi":"10.1140/epjb/s10051-025-01075-1","DOIUrl":"10.1140/epjb/s10051-025-01075-1","url":null,"abstract":"<div><p>A NbTi superconducting dipole magnet was recently developed at the Institute of Modern Physics, Chinese Academy of Sciences, as a prototype coil for an advanced high-field facility. To assess its structural stability and performance throughout the whole operation process, both distributed optical fibers and embedded strain gauges were employed to monitor dynamic global strain distribution. The combination of embedded strain gauges and distributed optical fiber sensing technology provides a multi-dimensional, high-precision measurement method for the health detection of superconducting magnets. Both the global and single-point strains of the magnet system were monitored throughout the operating process, including the cooling and excitation phases. This combined approach establishes a layered monitoring pattern including specific point and distributed strain, facilitating a direct assessment of the overall uniformity of the coil structure and essential support for researching the design and electromagnetic characteristics of superconducting magnets.</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 10","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145406281","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 : 2025-10-29DOI: 10.1140/epjb/s10051-025-01069-z
Ze Jin Yang
We searched cobalt and manganese silicides, germanide by crystal structure prediction method and ab initio theory. Five Co3Si structures presenting lower energies than that of experimental P63/mmc are found, including one structure Cmcm that is 60 meV/atom lower than the correspondent P63/mmc. A lower-energy Co ({text{R}}overline{3} m) (− 7.03 eV/atom) is found, whose energy is higher than that of P63/mmc (− 7.04 eV/atom) but is lower than that of ({text{F}}moverline{3} m) (− 7.02 eV/atom). Three lower-energy Fe5Si3 structures are found, with energies of 30 meV/atom lower than that of experimental P63/mcm. The strong lattice shape dependence of magnetocrystalline anisotropy energy (MAE) is studied through X5Si3 (X = Mn, Fe, Co). The building-block shape and energy order of cobalt silicide is dominated by Co P63/mmc, ({text{F}}moverline{3} m), ({text{R}}overline{3} m), respectively. Several low-energy perfect or nearly-perfect easy-axis MAE for Mn3Si, Mn5Si2, and Mn5Si3 structures are found, as are also the cases in Ge-containing counterparts. A structure I4122 with energy 300 meV/atom lower than that of experimental Mn5Si3P63/mcm is found. One structure Mn5Si2Cmc21 with giant MAE is found (E001 = 728 and E100 = 696 μeV/atom).
Graphical abstract
We searched binary cobalt silicides by structural prediction code. Five lower-energy structures with lower energies than that of metastable Co3Si P63/mmc are searched, including a structure Cmcm with 60 meV/atom lower than that of P63/mmc. A lower-energy Co phase is predicted, ({text{R}}overline{3} m) (− 7.03 eV/atom), whose energy is higher than that of P63/mmc (− 7.04 eV/atom) but is lower than that of ({text{F}}moverline{3} m) (− 7.02 eV/atom).
{"title":"Theoretical discovery of the large magnetocrystalline anisotropy in cobalt and manganese silicides, germanides","authors":"Ze Jin Yang","doi":"10.1140/epjb/s10051-025-01069-z","DOIUrl":"10.1140/epjb/s10051-025-01069-z","url":null,"abstract":"<div><p>We searched cobalt and manganese silicides, germanide by crystal structure prediction method and ab initio theory. Five Co<sub>3</sub>Si structures presenting lower energies than that of experimental<i> P</i>6<sub>3</sub><i>/mmc</i> are found, including one structure <i>Cmcm</i> that is 60 meV/atom lower than the correspondent <i>P</i>6<sub>3</sub><i>/mmc</i>. A lower-energy Co <span>({text{R}}overline{3} m)</span> (− 7.03 eV/atom) is found, whose energy is higher than that of <i>P</i>6<sub>3</sub><i>/mmc</i> (− 7.04 eV/atom) but is lower than that of <span>({text{F}}moverline{3} m)</span> (− 7.02 eV/atom). Three lower-energy Fe<sub>5</sub>Si<sub>3</sub> structures are found, with energies of 30 meV/atom lower than that of experimental <i>P</i>6<sub>3</sub>/<i>mcm</i>. The strong lattice shape dependence of magnetocrystalline anisotropy energy (MAE) is studied through X<sub>5</sub>Si<sub>3</sub> (X = Mn, Fe, Co). The building-block shape and energy order of cobalt silicide is dominated by Co <i>P</i>6<sub>3</sub><i>/mmc</i>, <span>({text{F}}moverline{3} m)</span>, <span>({text{R}}overline{3} m)</span>, respectively. Several low-energy perfect or nearly-perfect easy-axis MAE for Mn<sub>3</sub>Si, Mn<sub>5</sub>Si<sub>2</sub>, and Mn<sub>5</sub>Si<sub>3</sub> structures are found, as are also the cases in Ge-containing counterparts. A structure<i> I</i>4<sub>1</sub>22 with energy 300 meV/atom lower than that of experimental Mn<sub>5</sub>Si<sub>3</sub> <i>P</i>6<sub>3</sub><i>/mcm</i> is found. One structure Mn<sub>5</sub>Si<sub>2</sub> <i>Cmc</i>2<sub>1</sub> with giant MAE is found (<i>E</i><sub>001</sub> = 728 and <i>E</i><sub>100</sub> = 696 μeV/atom).</p><h3>Graphical abstract</h3><p>We searched binary cobalt silicides by structural prediction code. Five lower-energy structures with lower energies than that of metastable Co<sub>3</sub>Si <i>P</i>6<sub>3</sub>/<i>mmc</i> are searched, including a structure <i>Cmcm</i> with 60 meV/atom lower than that of <i>P</i>6<sub>3</sub><i>/mmc</i>. A lower-energy Co phase is predicted, <span>({text{R}}overline{3} m)</span> (− 7.03 eV/atom), whose energy is higher than that of <i>P</i>6<sub>3</sub><i>/mmc</i> (− 7.04 eV/atom) but is lower than that of <span>({text{F}}moverline{3} m)</span> (− 7.02 eV/atom).\u0000</p><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 10","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145406145","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 : 2025-10-29DOI: 10.1140/epjb/s10051-025-01073-3
Soumyaditya Das, Soumyajyoti Biswas, Bikas K. Chakrabarti
We study a quantum annealing approach for estimating the ground state energy of the Sherrington–Kirpatrick mean field spin glass model using the Suzuki–Kubo–deGennes dynamics applied for individual local magnetization components. The solutions of the coupled differential equations, in discretized state, give a fast annealing algorithm (cost (N^3)) in estimating the ground state of the model: classical ((E^0= -0.7629 pm 0.0002)), quantum ((E^0=-0.7623 pm 0.0001)), and mixed ((E^0=-0.7626 pm 0.0001)), all of which are to be compared with the best known estimate (E^0= -0.763166726 dots ) . We infer that the continuous nature of the magnetization variable used in the dynamics here is the reason for reaching close to the ground state quickly and also the reason for not observing the de-Almeida–Thouless line in this approach.
{"title":"Quantum annealing in SK model employing Suzuki–Kubo–deGennes quantum Ising mean field dynamics","authors":"Soumyaditya Das, Soumyajyoti Biswas, Bikas K. Chakrabarti","doi":"10.1140/epjb/s10051-025-01073-3","DOIUrl":"10.1140/epjb/s10051-025-01073-3","url":null,"abstract":"<p>We study a quantum annealing approach for estimating the ground state energy of the Sherrington–Kirpatrick mean field spin glass model using the Suzuki–Kubo–deGennes dynamics applied for individual local magnetization components. The solutions of the coupled differential equations, in discretized state, give a fast annealing algorithm (cost <span>(N^3)</span>) in estimating the ground state of the model: classical (<span>(E^0= -0.7629 pm 0.0002)</span>), quantum (<span>(E^0=-0.7623 pm 0.0001)</span>), and mixed (<span>(E^0=-0.7626 pm 0.0001)</span>), all of which are to be compared with the best known estimate <span>(E^0= -0.763166726 dots )</span> . We infer that the continuous nature of the magnetization variable used in the dynamics here is the reason for reaching close to the ground state quickly and also the reason for not observing the de-Almeida–Thouless line in this approach.</p>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 10","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145406143","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 : 2025-10-28DOI: 10.1140/epjb/s10051-025-01064-4
Franco Bagnoli, Tommaso Matteuzzi
We present some considerations about the parallel implementations of the kinetic (Monte Carlo) version of the Ising model. In some cases, the equilibrium distribution of the parallel version does not present the symmetry breaking phenomenon in the low-temperature phase, i.e., the stochastic trajectory originated by the Monte Carlo simulation can jump between the distributions corresponding to both kinds of magnetization, or the lattice can break into two disjoint sublattices, each of which goes into a different asymptotic distribution (phase). In this latter case, by introducing a small asynchronism (dilution), we can have a transition between the homogeneous and the checkerboard phases, with metastable transients.
{"title":"Metastability in the diluted parallel Ising model","authors":"Franco Bagnoli, Tommaso Matteuzzi","doi":"10.1140/epjb/s10051-025-01064-4","DOIUrl":"10.1140/epjb/s10051-025-01064-4","url":null,"abstract":"<p>We present some considerations about the parallel implementations of the kinetic (Monte Carlo) version of the Ising model. In some cases, the equilibrium distribution of the parallel version does not present the symmetry breaking phenomenon in the low-temperature phase, i.e., the stochastic trajectory originated by the Monte Carlo simulation can jump between the distributions corresponding to both kinds of magnetization, or the lattice can break into two disjoint sublattices, each of which goes into a different asymptotic distribution (phase). In this latter case, by introducing a small asynchronism (dilution), we can have a transition between the homogeneous and the checkerboard phases, with metastable transients.</p>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 10","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1140/epjb/s10051-025-01064-4.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145406131","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}
Pub Date : 2025-10-27DOI: 10.1140/epjb/s10051-025-01072-4
Yigermal Bassie, Mohammed Mahmud, André Kazuo Takahata, Mulugeta Bekele
In this work, we consider a large number of water molecules placed on a lattice far apart, so that they are very weakly interacting with each other and are in contact with a heat bath at temperature T. A strong static electric field, (E_{0}), is applied to these molecules along the z-axis, causing a three-level energy splitting. A weak alternating electric field, applied in the (xy-)plane for a finite-time (tau ), induces transitions between these three levels. This weak alternating field acts as a time-dependent protocol (zeta (t)), which is switched on at (t=0) and off at (t=tau ). The same cyclic process is repeated for a large number of times. The data available for this finite-time non-equilibrium process allow us to extract equilibrium thermodynamic quantities, such as the difference in free energy between the final and initial states of the system. We analytically obtain the work distributions and analyze the average work of the three-level system as a function of (omega ) and time around the optimum frequency, where (omega ) is the frequency of the alternating electric field. Furthermore, our theoretical framework is further validated through Monte Carlo simulations, which confirm the fidelity of extracting equilibrium free-energy differences and the consistency with the Jarzynski equality.
{"title":"Extracting equilibrium information from the non-equilibrium phenomena of sparsely placed water molecules undergoing a finite-time cyclic process","authors":"Yigermal Bassie, Mohammed Mahmud, André Kazuo Takahata, Mulugeta Bekele","doi":"10.1140/epjb/s10051-025-01072-4","DOIUrl":"10.1140/epjb/s10051-025-01072-4","url":null,"abstract":"<p>In this work, we consider a large number of water molecules placed on a lattice far apart, so that they are very weakly interacting with each other and are in contact with a heat bath at temperature <i>T</i>. A strong static electric field, <span>(E_{0})</span>, is applied to these molecules along the <i>z</i>-axis, causing a three-level energy splitting. A weak alternating electric field, applied in the <span>(xy-)</span>plane for a finite-time <span>(tau )</span>, induces transitions between these three levels. This weak alternating field acts as a time-dependent protocol <span>(zeta (t))</span>, which is switched on at <span>(t=0)</span> and off at <span>(t=tau )</span>. The same cyclic process is repeated for a large number of times. The data available for this finite-time non-equilibrium process allow us to extract equilibrium thermodynamic quantities, such as the difference in free energy between the final and initial states of the system. We analytically obtain the work distributions and analyze the average work of the three-level system as a function of <span>(omega )</span> and time around the optimum frequency, where <span>(omega )</span> is the frequency of the alternating electric field. Furthermore, our theoretical framework is further validated through Monte Carlo simulations, which confirm the fidelity of extracting equilibrium free-energy differences and the consistency with the Jarzynski equality.</p>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 10","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145405783","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 : 2025-10-27DOI: 10.1140/epjb/s10051-025-01061-7
Andrei Tudor Patrascu
Quantum anomalies impose profound constraints on our fundamental descriptions of nature, traditionally forbidding the existence of isolated Weyl fermions due to gauge inconsistencies. Here, we introduce a novel quantisation method based on Becchi–Rouet–Stora–Tyutin (BRST) symmetry and cohomological field theory, explicitly demonstrating that a single Weyl fermion doublet under an SU(2) gauge symmetry can be consistently quantised without anomalies. This approach introduces auxiliary BRST-exact fields that shift the anomalous fermionic measure into a trivial cohomological class, explicitly removing the anomaly while leaving no residual physical degrees of freedom. By bridging topological field theory and quantum consistency, this method not only overturns long-standing theoretical constraints but also opens experimental pathways to detecting standalone Weyl fermions. Our results significantly broaden the landscape of quantum field theories and highlight a deep interplay between topology, anomalies, and quantum gauge invariance.
{"title":"Quantum consistency from topological symmetry: resolving the single Weyl fermion anomaly","authors":"Andrei Tudor Patrascu","doi":"10.1140/epjb/s10051-025-01061-7","DOIUrl":"10.1140/epjb/s10051-025-01061-7","url":null,"abstract":"<p>Quantum anomalies impose profound constraints on our fundamental descriptions of nature, traditionally forbidding the existence of isolated Weyl fermions due to gauge inconsistencies. Here, we introduce a novel quantisation method based on Becchi–Rouet–Stora–Tyutin (BRST) symmetry and cohomological field theory, explicitly demonstrating that a single Weyl fermion doublet under an SU(2) gauge symmetry can be consistently quantised without anomalies. This approach introduces auxiliary BRST-exact fields that shift the anomalous fermionic measure into a trivial cohomological class, explicitly removing the anomaly while leaving no residual physical degrees of freedom. By bridging topological field theory and quantum consistency, this method not only overturns long-standing theoretical constraints but also opens experimental pathways to detecting standalone Weyl fermions. Our results significantly broaden the landscape of quantum field theories and highlight a deep interplay between topology, anomalies, and quantum gauge invariance.</p>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 10","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145405784","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 : 2025-10-24DOI: 10.1140/epjb/s10051-025-01066-2
Subhendu Saha
We study quasiparticle dynamics in two-dimensional (2D) integrable Kitaev honeycomb model, both without and in the presence of an external periodic drive. We identify light cones in wavefunction propagation as a signature of quantum caustics, i.e., bright structures formed during quantum dynamics analogous to that of imperfect focusing in geometrical optics. We show that this dynamics follows an angle in spatial direction and it is anisotropic with respect to model parameters. Using coalescence of critical points, we provide an exact solution to the envelope of caustics, which corresponds to the Lieb–Robinson bound in 2D. Further, considering the system to be periodically driven, we point out that the caustics structure completely changes in the presence of external time-dependent drive.
{"title":"Emergence of caustics in dynamics of the Kitaev model","authors":"Subhendu Saha","doi":"10.1140/epjb/s10051-025-01066-2","DOIUrl":"10.1140/epjb/s10051-025-01066-2","url":null,"abstract":"<p>We study quasiparticle dynamics in two-dimensional (2D) integrable Kitaev honeycomb model, both without and in the presence of an external periodic drive. We identify light cones in wavefunction propagation as a signature of quantum caustics, i.e., bright structures formed during quantum dynamics analogous to that of imperfect focusing in geometrical optics. We show that this dynamics follows an angle in spatial direction and it is anisotropic with respect to model parameters. Using coalescence of critical points, we provide an exact solution to the envelope of caustics, which corresponds to the Lieb–Robinson bound in 2D. Further, considering the system to be periodically driven, we point out that the caustics structure completely changes in the presence of external time-dependent drive.</p>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 10","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145352916","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 : 2025-10-22DOI: 10.1140/epjb/s10051-025-01071-5
L. Craco, S. S. Carara
Altermagnets provide promising platforms for novel magnetism, which could empower a new generation of spintronic devices. While various bulk altermagnets have been discovered, altermagnetism in infinite-layer van der Waals (vdW) semiconductors remains elusive. Motivated thereby, here we perform a theory study for the electronic structure reconstruction within the magnetically ordered phase of CrSBr vdW crystal. Based on the Green’s function formalism combined with density functional plus dynamical mean-field theory calculations, we unveil the role played by interlayer hybridization and local many-particle interactions on the electronic state of infinite-layer CrSBr, using its ferromagnetic monolayer spin–orbital state as the building block toward c-axis altermagnetism. This work is a step forward in describing the manifestation of the electronic state of antiferromagnetic CrSBr and its anisotropic evolution induced by the interplay between orbital- and spin-selective electronic structure and layer-by-layer magnetic ordering. Our study identifies CrSBr as a prototypical infinite-layer vdW material featuring altermagnetic order.
{"title":"Theory of interlayer coupling in CrSBr altermagnet semiconductor","authors":"L. Craco, S. S. Carara","doi":"10.1140/epjb/s10051-025-01071-5","DOIUrl":"10.1140/epjb/s10051-025-01071-5","url":null,"abstract":"<p>Altermagnets provide promising platforms for novel magnetism, which could empower a new generation of spintronic devices. While various bulk altermagnets have been discovered, altermagnetism in infinite-layer van der Waals (vdW) semiconductors remains elusive. Motivated thereby, here we perform a theory study for the electronic structure reconstruction within the magnetically ordered phase of CrSBr vdW crystal. Based on the Green’s function formalism combined with density functional plus dynamical mean-field theory calculations, we unveil the role played by interlayer hybridization and local many-particle interactions on the electronic state of infinite-layer CrSBr, using its ferromagnetic monolayer spin–orbital state as the building block toward <i>c</i>-axis altermagnetism. This work is a step forward in describing the manifestation of the electronic state of antiferromagnetic CrSBr and its anisotropic evolution induced by the interplay between orbital- and spin-selective electronic structure and layer-by-layer magnetic ordering. Our study identifies CrSBr as a prototypical infinite-layer vdW material featuring altermagnetic order.</p>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 10","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145352630","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 : 2025-10-19DOI: 10.1140/epjb/s10051-025-01067-1
K. Elasri, A. Boufoud, E. Darkaoui, S. El asri, S. Mouslih, A. Abbassi, S. Taj, A. Fahmi, B. Manaut
Using density functional theory (DFT), we investigated the mechanical, optoelectronic, and thermoelectric properties of the double perovskites (Sr_{2}NbXO_{6} (X = Al, In, text {and}~Tl)). Calculations of the formation energy, cohesion energy, tolerance factor ((tau )), as well as the analysis of the Born–Huang approximation stability criteria, confirm the thermodynamic and mechanical stability of these compounds. Electronic properties show that the compounds (Sr_{2}NbInO_{6}) and (Sr_{2}NbTlO_{6}) have an indirect band gap with values of 3.43 eV and 2.60 eV, respectively. In contrast, (Sr_{2}NbAlO_{6}) has a direct band gap of 3.69 eV. An analysis of the optical properties, including the real and imaginary parts of the dielectric function ((varepsilon _1, varepsilon _2)), the absorption coefficient (alpha (omega )), the refractive index (n(omega )), the optical conductivity (sigma (omega )), and the reflectivity (R(omega )), was also performed. The results reveal significant absorption of incident light in the ultraviolet (UV) region, indicating that these oxides have strong potential for use in UV optical sensors as well as in various other UV-based optoelectronic devices. Furthermore, the BoltzTraP2 code reveals promising values for the Seebeck coefficient, electrical and thermal conductivity, power factor, and figure of merit (ZT). These findings suggest that (Sr_2NbXO_6) compounds are suitable candidates for sustainable energy technologies, particularly in thermoelectric and UV sensor devices.
利用密度泛函理论(DFT)研究了双钙钛矿(Sr_{2}NbXO_{6} (X = Al, In, text {and}~Tl))的机械、光电和热电性质。形成能、内聚能、容差因子((tau ))的计算,以及Born-Huang近似稳定性准则的分析,证实了这些化合物的热力学和力学稳定性。电子性质表明,化合物(Sr_{2}NbInO_{6})和(Sr_{2}NbTlO_{6})具有3.43 eV和2.60 eV的间接带隙。而(Sr_{2}NbAlO_{6})的直接带隙为3.69 eV。分析了其光学特性,包括介电函数的实部和虚部((varepsilon _1, varepsilon _2))、吸收系数(alpha (omega ))、折射率(n(omega ))、光导率(sigma (omega ))和反射率(R(omega ))。结果显示,在紫外区入射光的显著吸收,表明这些氧化物在紫外光学传感器以及各种其他基于紫外的光电器件中具有很强的应用潜力。此外,BoltzTraP2代码揭示了塞贝克系数,电导率和导热系数,功率因数和性能值(ZT)的有希望的值。这些发现表明(Sr_2NbXO_6)化合物是可持续能源技术的合适候选者,特别是在热电和紫外线传感器设备中。
{"title":"Tunable mechanical, opto-electronic, and thermoelectric properties of ( Sr_2NbXO_6( X = Al, ) In, and Tl) double perovskites as a sustainable energy application: insights from first-principles calculations","authors":"K. Elasri, A. Boufoud, E. Darkaoui, S. El asri, S. Mouslih, A. Abbassi, S. Taj, A. Fahmi, B. Manaut","doi":"10.1140/epjb/s10051-025-01067-1","DOIUrl":"10.1140/epjb/s10051-025-01067-1","url":null,"abstract":"<p>Using density functional theory (DFT), we investigated the mechanical, optoelectronic, and thermoelectric properties of the double perovskites <span>(Sr_{2}NbXO_{6} (X = Al, In, text {and}~Tl))</span>. Calculations of the formation energy, cohesion energy, tolerance factor (<span>(tau )</span>), as well as the analysis of the Born–Huang approximation stability criteria, confirm the thermodynamic and mechanical stability of these compounds. Electronic properties show that the compounds <span>(Sr_{2}NbInO_{6})</span> and <span>(Sr_{2}NbTlO_{6})</span> have an indirect band gap with values of 3.43 <i>eV</i> and 2.60 <i>eV</i>, respectively. In contrast, <span>(Sr_{2}NbAlO_{6})</span> has a direct band gap of 3.69 <i>eV</i>. An analysis of the optical properties, including the real and imaginary parts of the dielectric function <span>((varepsilon _1, varepsilon _2))</span>, the absorption coefficient <span>(alpha (omega ))</span>, the refractive index <span>(n(omega ))</span>, the optical conductivity <span>(sigma (omega ))</span>, and the reflectivity <span>(R(omega ))</span>, was also performed. The results reveal significant absorption of incident light in the ultraviolet (UV) region, indicating that these oxides have strong potential for use in UV optical sensors as well as in various other UV-based optoelectronic devices. Furthermore, the <i>BoltzTraP2</i> code reveals promising values for the Seebeck coefficient, electrical and thermal conductivity, power factor, and figure of merit (ZT). These findings suggest that <span>(Sr_2NbXO_6)</span> compounds are suitable candidates for sustainable energy technologies, particularly in thermoelectric and UV sensor devices.</p>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 10","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145316152","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 : 2025-10-17DOI: 10.1140/epjb/s10051-025-01068-0
I. Nuritdinov, Z. U. Esanov, Kh. M. Majidov, F. K. Khallokov, N. M. Kilichov
This study investigates the influence of gamma irradiation (up to 10⁸ rad) and subsequent thermal annealing (700 °C, up to 9 h) on the spectral characteristics of Y₂SiO₅:Er3⁺ crystals. It has been established that these treatments induce the formation of oxygen vacancies in the crystal, leading to coordination transformations from Er1 to Er2 sites. This is accompanied by a redistribution of the intensities of f–f transitions, which enabled the spectroscopic identification and differentiation of two types of Er3⁺ centers with distinct coordination environments. Induced absorption and luminescence bands associated with the formation of F and F⁺ centers were observed. It was demonstrated that changes in the local crystal field surrounding the Er3⁺ ions lead to noticeable Stark splitting, as evident in both absorption and photoluminescence spectra. The results demonstrate the potential for controlled modification of the material’s optical properties via coordination rearrangement, which is of interest for photonic and quantum technologies.