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Quantum annealing in SK model employing Suzuki–Kubo–deGennes quantum Ising mean field dynamics 采用Suzuki-Kubo-deGennes量子Ising平均场动力学的SK模型的量子退火
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2025-10-29 DOI: 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.

我们研究了一种量子退火方法来估计谢林顿-柯克帕特里克平均场自旋玻璃模型的基态能量,该方法使用了适用于单个局部磁化分量的Suzuki-Kubo-deGennes动力学。在离散状态下,耦合微分方程的解给出了估计模型基态的快速退火算法(成本(N^3)):经典((E^0= -0.7629 pm 0.0002)),量子((E^0=-0.7623 pm 0.0001))和混合((E^0=-0.7626 pm 0.0001)),所有这些都将与最知名的估计(E^0= -0.763166726 dots )进行比较。我们推断,在动力学中使用的磁化变量的连续性是快速接近基态的原因,也是在这种方法中没有观察到de-Almeida-Thouless线的原因。
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引用次数: 0
Metastability in the diluted parallel Ising model 稀释平行Ising模型的亚稳态
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2025-10-28 DOI: 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.

我们对伊辛模型的动力学(蒙特卡罗)版本的并行实现提出了一些考虑。在某些情况下,平行版本的平衡分布在低温相中不存在对称性破缺现象,即由蒙特卡罗模拟产生的随机轨迹可以在两种磁化强度对应的分布之间跳跃,或者晶格可以分裂成两个不相交的亚晶格,每个亚晶格都进入不同的渐近分布(相)。在后一种情况下,通过引入一个小的异步(稀释),我们可以在均匀阶段和棋盘阶段之间进行转换,并具有亚稳态瞬态。
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引用次数: 0
Extracting equilibrium information from the non-equilibrium phenomena of sparsely placed water molecules undergoing a finite-time cyclic process 从有限时间循环过程中疏放水分子的非平衡现象中提取平衡信息
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2025-10-27 DOI: 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.

在这项工作中,我们考虑将大量的水分子放置在相隔很远的晶格上,使它们彼此之间的相互作用非常弱,并且在温度t下与热浴接触。沿着z轴向这些分子施加一个强静电场(E_{0}),引起三能级的能量分裂。一个微弱的交变电场,在(xy-)平面上施加有限时间(tau ),诱导这三个能级之间的跃迁。这个弱交变场充当了一个与时间相关的协议(zeta (t)),它在(t=0)处打开,在(t=tau )处关闭。同样的循环过程重复了很多次。这种有限时间非平衡过程的可用数据使我们能够提取平衡热力学量,例如系统最终状态和初始状态之间的自由能差。我们解析地得到了功分布,并分析了三能级系统的平均功作为(omega )和时间在最佳频率附近的函数,其中(omega )为交变电场的频率。通过蒙特卡洛仿真进一步验证了该理论框架,验证了提取平衡态自由能差的保真度和与Jarzynski方程的一致性。
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引用次数: 0
Quantum consistency from topological symmetry: resolving the single Weyl fermion anomaly 拓扑对称的量子一致性:解决单个Weyl费米子异常
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2025-10-27 DOI: 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.

量子异常对我们对自然的基本描述施加了深刻的限制,传统上由于规范不一致而禁止孤立的Weyl费米子的存在。在此,我们引入了一种新的基于Becchi-Rouet-Stora-Tyutin (BRST)对称性和上同场理论的量子化方法,明确地证明了在SU(2)规范对称下单个Weyl费米子双重态可以无异常地一致量子化。这种方法引入了辅助的brst精确场,将异常费米子测度转移到平凡的上同调类中,明确地去除异常,同时不留下剩余的物理自由度。通过桥接拓扑场理论和量子一致性,该方法不仅推翻了长期存在的理论限制,而且开辟了检测独立Weyl费米子的实验途径。我们的结果显著拓宽了量子场论的视野,并突出了拓扑、异常和量子规范不变性之间的深层相互作用。
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引用次数: 0
Emergence of caustics in dynamics of the Kitaev model 基塔耶夫模型动力学中焦散的出现
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2025-10-24 DOI: 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.

我们研究了二维可积基塔耶夫蜂窝模型中的准粒子动力学,在没有和存在外部周期驱动的情况下。我们将波函数传播中的光锥识别为量子焦散的特征,即在量子动力学过程中形成的明亮结构,类似于几何光学中的不完全聚焦。我们表明,这种动力学遵循空间方向上的角度,并且它是各向异性的模型参数。利用临界点的聚并,我们给出了焦散包络的精确解,它对应于二维的Lieb-Robinson界。此外,考虑到系统是周期性驱动的,我们指出在外部时间相关驱动的存在下,焦散结构完全改变。
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引用次数: 0
Theory of interlayer coupling in CrSBr altermagnet semiconductor CrSBr交变磁体半导体层间耦合理论
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2025-10-22 DOI: 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.

交替磁体为新型磁性提供了有前途的平台,这可能会使新一代的自旋电子设备成为可能。虽然已经发现了各种各样的体变磁体,但无限层范德华半导体中的变磁体仍然是难以捉摸的。因此,本文对CrSBr vdW晶体磁有序相内的电子结构重建进行了理论研究。基于格林函数形式,结合密度泛函和动态平均场理论计算,揭示了层间杂化和局部多粒子相互作用对无限层CrSBr电子态的影响,并以其铁磁单层自旋轨道态作为c轴变磁的基石。这项工作在描述反铁磁CrSBr的电子态表现及其由轨道和自旋选择性电子结构与逐层磁有序相互作用引起的各向异性演化方面迈出了一步。我们的研究确定了CrSBr是一种典型的具有互磁顺序的无限层vdW材料。
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引用次数: 0
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 可调的机械,光电和热电性质( Sr_2NbXO_6( X = Al, ) In,和Tl)双钙钛矿作为可持续能源的应用:从第一线原理计算的见解
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2025-10-19 DOI: 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,&nbsp;A. Boufoud,&nbsp;E. Darkaoui,&nbsp;S. El asri,&nbsp;S. Mouslih,&nbsp;A. Abbassi,&nbsp;S. Taj,&nbsp;A. Fahmi,&nbsp;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}
引用次数: 0
Influence of structural defects on the spectral characteristics of Er3+ impurities in Y2SiO5 crystals Y2SiO5晶体中结构缺陷对Er3+杂质光谱特性的影响
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2025-10-17 DOI: 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.

Graphic abstract

本研究研究了伽马辐射(高达10⁸rad)和随后的热退火(700℃,长达9小时)对Y₂SiO₅:Er3⁺晶体光谱特性的影响。这些处理诱导了晶体中氧空位的形成,导致Er1位到Er2位的配位转变。这伴随着f-f跃迁强度的重新分布,这使得具有不同协调环境的两种Er3⁺中心的光谱识别和区分成为可能。观察到与F +和F +中心形成相关的诱导吸收和发光带。结果表明,Er3 +离子周围局部晶体场的变化导致了明显的Stark分裂,这在吸收光谱和光致发光光谱中都很明显。结果表明,通过配位重排对材料光学性质进行可控修饰的潜力,这是光子和量子技术的兴趣所在。图形抽象
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引用次数: 0
Mean-field theory of the general-spin Ising model 一般自旋Ising模型的平均场理论
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2025-10-15 DOI: 10.1140/epjb/s10051-025-01060-8
Lourens Waldorp, Tuan Pham, Han L. J. van der Maas

Motivated by modelling in physics and other disciplines, such as sociology and psychology, we derive the mean field of the general-spin Ising model from the variational principle of the Gibbs free energy. The general-spin Ising model has (2k+1) spin values, generated by (-(k-j)/k), with (j=0,1,2ldots ,2k), such that for (k=1) we obtain (-1,0,1), for example; the Hamiltonian is identical to that of the standard Ising model. The general-spin Ising model exhibits spontaneous magnetisation, similar to the standard Ising model, but with the location translated by a factor depending on the number of categories (2k+1). We also show how the accuracy of the mean field depends on both the number of nodes and node degree, and that the hysteresis effect decreases and saturates with the number of categories (2k+1). Monte Carlo simulations confirm the theoretical results.

受物理学和其他学科(如社会学和心理学)建模的启发,我们从吉布斯自由能的变分原理推导出一般自旋Ising模型的平均场。通用自旋Ising模型有(2k+1)自旋值,由(-(k-j)/k)和(j=0,1,2ldots ,2k)生成,例如,对于(k=1)我们得到(-1,0,1);哈密顿量与标准的伊辛模型是相同的。一般自旋伊辛模型表现出自发磁化,类似于标准伊辛模型,但其位置由一个取决于类别数量的因子转换(2k+1)。我们还展示了平均场的准确性如何取决于节点数量和节点度,并且滞后效应随着类别数量的增加而减少和饱和(2k+1)。蒙特卡罗模拟证实了理论结果。
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引用次数: 0
First-principles studies on structural, elastic, electronic, optical, thermodynamic and thermoelectric properties of RbScC and CsScC half-Heusler alloys RbScC和CsScC半heusler合金的结构、弹性、电子、光学、热力学和热电性能第一性原理研究
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2025-10-15 DOI: 10.1140/epjb/s10051-025-01063-5
Fatima Sidjilani, Fadila Belkharroubi, Y. Al-Douri, Fatima Hamdache, Samia Bahlouli, Sid Ahmed Bendella, Hayat Sediki, Friha Khelfaoui, Anis Samy Amine Dib, Mohammed Noureddine Belkaid, Riyadh A. Al-Samarai

The semi-classical Boltzmann transport theory under the constant relaxation time approximation, combined with density functional theory (DFT) calculations performed using the WIEN2k code are utilized to investigate the elastic, structural, optoelectronic, and thermoelectric properties of XScC (X = Rb, Cs) half-Heusler alloys. Our study reveals that RbScC and CsScC half-Heusler alloys are both thermodynamically stable, as shown by their negative formation energies—an encouraging sign for their possible experimental realization. To gain deeper insight into their mechanical behavior, we have explored how their elastic constants respond to applied pressure from 0 to 25 GPa. The results show smooth, positive trend, indicating strong interatomic forces and robust mechanical stability under compression. Both RbScC and CsScC half-Heusler alloys are classified as semiconductors. RbScC has a direct X → X bandgap and CsScC displays an indirect Γ → X bandgap. Moreover, these systems exhibit semiconducting properties marked by a flat band next to the Fermi energy (EF), rendering them viable candidates for thermoelectric applications. The RbScC and CsScC alloys have minimal reflectivity and absorptivity in the ultraviolet spectrum and significant absorption in IR. Investigations are achieved on the Seebeck coefficient, figure of merit (ZT), power factor, electrical conductivity, and electronic thermal conductivity in relation to the temperature and chemical potential. RbScC and CsScC have a high power factor for p-type doping. At ambient temperature, it is found that high Seebeck coefficients are 245.36 µV/K for RbScC and 244.06 µV/K for CsScC, with a figure of merit nearing unity. Our results show that these alloys have the potential to be thermoelectric materials. Furthermore, the thermodynamic parameters of XScC (X = Rb, Cs) half-Heusler alloys at various pressures, 0–25 GPa and temperatures 0–900 K are determined by utilizing the quasi-harmonic Debye model.

Graphical abstract

利用恒定弛豫时间近似下的半经典玻尔兹曼输运理论,结合WIEN2k代码进行的密度泛函理论(DFT)计算,研究了XScC (X = Rb, Cs)半heusler合金的弹性、结构、光电和热电性能。我们的研究表明,RbScC和CsScC半heusler合金都是热力学稳定的,这表明它们的形成能为负,这是一个令人鼓舞的迹象,表明它们可能的实验实现。为了更深入地了解它们的力学行为,我们探索了它们的弹性常数如何响应从0到25 GPa的施加压力。结果显示出光滑的正趋势,表明在压缩条件下原子间相互作用力强,机械稳定性强。RbScC和CsScC半赫斯勒合金都被归类为半导体。RbScC具有直接的X→X带隙,CsScC具有间接的Γ→X带隙。此外,这些系统表现出半导体特性,在费米能量(EF)附近有一个平坦带,使它们成为热电应用的可行候选者。RbScC和CsScC合金在紫外光谱中具有最小的反射率和吸收率,而在红外光谱中具有显著的吸收率。对塞贝克系数、优值图(ZT)、功率因数、电导率和电子导热系数与温度和化学势的关系进行了研究。RbScC和CsScC对p型掺杂具有较高的功率因数。在环境温度下,RbScC的塞贝克系数为245.36µV/K, CsScC的塞贝克系数为244.06µV/K,两者的优值接近一致。我们的结果表明,这些合金具有成为热电材料的潜力。利用准谐波Debye模型,确定了XScC (X = Rb, Cs)半heusler合金在0 ~ 25gpa、0 ~ 900k不同压力下的热力学参数。图形抽象
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引用次数: 0
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The European Physical Journal B
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