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First-principles study on the synergistic regulation of magnetic and photocatalytic properties of ZnS by intrinsic point defects (VZn, Hi) and F−/Cu1+/2+ 本征点缺陷(VZn, Hi)和F−/Cu1+/2+协同调节ZnS磁性和光催化性能的第一性原理研究
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-02-01 DOI: 10.1140/epjb/s10051-025-01116-9
Miao Yu, Yue Zhang, Taotang Liu, Guodong Hao, Fei Wang, Cong Li

In this study, F/Cu/VZn/Hi multi-defect coupled ZnS systems were innovatively constructed, and the regulatory mechanisms of their structure, magnetism, conductivity type, and photocatalytic CO2 reduction performance were systematically investigated. Structural stability of the systems is significantly enhanced by the synergistic introduction of F/Cu/Hi (formation energy as low as − 4.376 eV). Magnetism of the systems originates from unpaired spin electrons in the Cu2-3d9 orbital, with a magnetic moment contribution of 1 μB. A regular transition of magnetic moment spin distribution from localized states (Cu2+-S2−) to delocalized states (Zn-4s) is observed with increasing F concentration. Different conductivity types can be achieved via precise regulation of F concentration (n-type at 4.23% F, p-type at 1.41%/2.82% F). The optimized n-type system exhibits a narrow band gap (1.78 eV), broad spectral response (strong absorption in visible-infrared region), low electronic effective mass (0.20 m0), and high average hole-electron effective mass ratio (({bar{text{D}}}) = 3.54). Its conduction band minimum energy level is precisely matched with the potential for CO2 reduction to CH4, and CO2 adsorption/activation efficiency is significantly enhanced by the short-range synergistic effect between VZn and F. ZnS-based functional materials with tunable magnetism, controllable conductivity type, and high-efficiency photocatalytic performance are successfully constructed, providing new insights and experimental support for the design of high-performance materials for spintronic devices and photocatalytic CO2 reduction cells.

Graphical abstarct

本研究创新性构建了F/Cu/VZn/Hi多缺陷耦合ZnS体系,系统研究了其结构、磁性、电导率类型和光催化CO2还原性能的调控机制。F/Cu/Hi(地层能低至- 4.376 eV)的协同引入显著提高了体系的结构稳定性。体系的磁性来源于Cu2-3d9轨道上未配对的自旋电子,磁矩贡献为1 μB。随着F−浓度的增加,磁矩自旋分布从局域态(Cu2+-S2−)向非局域态(Zn-4s)有规律地转变。通过精确调节F−浓度(n-型为4.23),可以实现不同的电导率类型% F−, p-type at 1.41%/2.82% F−). The optimized n-type system exhibits a narrow band gap (1.78 eV), broad spectral response (strong absorption in visible-infrared region), low electronic effective mass (0.20 m0), and high average hole-electron effective mass ratio (({bar{text{D}}}) = 3.54). Its conduction band minimum energy level is precisely matched with the potential for CO2 reduction to CH4, and CO2 adsorption/activation efficiency is significantly enhanced by the short-range synergistic effect between VZn and F−. ZnS-based functional materials with tunable magnetism, controllable conductivity type, and high-efficiency photocatalytic performance are successfully constructed, providing new insights and experimental support for the design of high-performance materials for spintronic devices and photocatalytic CO2 reduction cells.Graphical abstarct
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引用次数: 0
Phase transitions and ensemble inequivalence in the generalized Curie–Weiss model with quartic interaction 具有四次相互作用的广义Curie-Weiss模型中的相变和系综不等价
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-01-29 DOI: 10.1140/epjb/s10051-026-01124-3
Ji-Xuan Hou

We investigate the thermodynamic properties of a generalized Curie–Weiss model incorporating both conventional pairwise spin interactions and an additional quartic four-body interaction term with coupling strength I. Through exact analysis in both canonical and microcanonical ensembles, we demonstrate that this minimalistic model exhibits rich phase behavior including continuous and discontinuous phase transitions, ensemble inequivalence, and a tricritical point at (I=1/3). In the canonical ensemble, the transition changes from second order to first order as the quartic coupling I increases beyond the tricritical value. The microcanonical ensemble reveals additional anomalous features including negative specific heat and temperature jumps at first-order transitions. The model provides a paradigmatic example of how simple mean-field systems with higher order interactions can capture the complex phenomenology of long-range interacting systems, including ergodicity breaking and ensemble inequivalence, without requiring spatial complexity.

我们研究了一个广义Curie-Weiss模型的热力学性质,该模型包含了传统的双自旋相互作用和附加的四次四体相互作用项,耦合强度为1。通过对正则和微正则系综的精确分析,我们证明了这个极简模型具有丰富的相行为,包括连续和不连续的相变,系综不等价,以及(I=1/3)的三临界点。在正则系综中,当四次耦合I超过三临界值时,跃迁由二阶变为一阶。微正则系综还显示了其他异常特征,包括负比热和一阶跃迁时的温度跳变。该模型提供了一个范例,说明具有高阶相互作用的简单平均场系统如何能够在不需要空间复杂性的情况下捕获远程相互作用系统的复杂现象学,包括遍历性破缺和集合不等价。
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引用次数: 0
Entropy of the cell fluid model with Curie–Weiss interaction 具有居里-魏斯相互作用的细胞流体模型的熵
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-01-29 DOI: 10.1140/epjb/s10051-026-01119-0
R. V. Romanik, O. A. Dobush, M. P. Kozlovskii, I. V. Pylyuk, M. A. Shpot

Entropy of the cell fluid model with Curie–Weiss interaction is obtained in analytical form as a function of temperature and chemical potential. A parametric equation is derived representing the entropy as a function of density. Features of both the entropy per particle and the entropy per cell are investigated at the entropy-density and entropy-chemical potential planes. The considered cell model is a multiple-occupancy model and possesses an infinite sequence of first-order phase transitions at sufficiently low temperatures. We find that the entropy exhibits pronounced minima at around integer-valued particle densities, which may be a generic feature of multiple-occupancy models.

以解析形式得到了具有居里-魏斯相互作用的细胞流体模型的熵,熵是温度和化学势的函数。导出了一个参数方程,将熵表示为密度的函数。在熵-密度和熵-化学势平面上研究了每粒子熵和每细胞熵的特征。所考虑的细胞模型是一个多占用模型,并且在足够低的温度下具有无限序列的一阶相变。我们发现,熵在整数粒子密度附近表现出明显的最小值,这可能是多占用模型的一般特征。
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引用次数: 0
Comparative study on the structural and optical properties of MgAl2O4: Pr3+ and BaAl2O4: Pr3+ nanophosphors MgAl2O4: Pr3+和BaAl2O4: Pr3+纳米荧光粉结构和光学性能的比较研究
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-01-27 DOI: 10.1140/epjb/s10051-026-01126-1
V. T. Jisha, R. Meenakshi, K. Jayasree

Praseodymium (Pr3+) doped magnesium aluminate (MgAl2O4) and barium aluminate (BaAl2O4) nanophosphors were synthesised via the sol–gel method. XRD confirmed the formation of single-phase aluminate structures with average crystallite sizes of 18 nm and 15 nm for MgAl2O4: Pr3+ and BaAl2O4: Pr3+, respectively. MgAl2O4: Pr3+ shows irregular, densely packed grains with rough surfaces, while BaAl2O4: Pr3+ consists of smaller, nearly spherical particles with uniform distribution and minimal agglomeration. Absorption studies for both samples exhibited broad bands in the 600–700 nm range, indicating strong coupling with the host lattices. PL spectra demonstrated host-dependent emission characteristics. MgAl2O4: Pr3+ showed intense red emissions with peaks at 650 nm (3P0 → 3F2) and 710 nm (3P0 → 3F3) emissions, while BaAl2O4: Pr3+ exhibited prominent blue emission at 490 nm (3P0 → 3H4) along with weaker green-yellow emissions in the 530–580 nm. These unique emission properties highlight MgAl2O4: Pr3+ as a promising red-emitting phosphor, while BaAl2O4: Pr3+ can be used for blue-emitting applications in solid-state lighting and optoelectronic devices.

Graphical abstract

采用溶胶-凝胶法制备了掺杂镨(Pr3+)的铝酸镁(MgAl2O4)和铝酸钡(BaAl2O4)纳米荧光粉。XRD证实MgAl2O4: Pr3+和BaAl2O4: Pr3+形成了平均晶粒尺寸分别为18 nm和15 nm的单相铝酸盐结构。MgAl2O4: Pr3+颗粒不规则,排列密集,表面粗糙,而BaAl2O4: Pr3+颗粒较小,接近球形,分布均匀,团聚最小。两种样品的吸收研究都显示出600-700 nm范围内的宽带,表明与宿主晶格的强耦合。PL光谱表现出与宿主相关的发射特性。MgAl2O4: Pr3+在650 nm (3P0→3F2)和710 nm (3P0→3F3)处表现出强烈的红色发射,而BaAl2O4: Pr3+在490 nm (3P0→3H4)处表现出明显的蓝色发射,在530 ~ 580 nm处表现出较弱的绿黄色发射。这些独特的发射特性突出了MgAl2O4: Pr3+作为一种有前途的红色发光荧光粉,而BaAl2O4: Pr3+可用于固态照明和光电子器件中的蓝色发光应用。图形抽象
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引用次数: 0
Structure and ion transport in lithium silicates: insights from molecular dynamics simulations 硅酸盐锂的结构和离子传输:来自分子动力学模拟的见解
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-01-23 DOI: 10.1140/epjb/s10051-026-01120-7
Lien Thi Pham, Thao Thi Nguyen, Hung Khac Pham

Molecular dynamics (MD) simulation is conducted to investigate the structure and diffusion in lithium silicate glasses. The density, atomic-pair distances, average partial coordination number, radial distribution function (RDF), and structure factor (SF) as obtained from simulation show a good agreement with experiment. The result shows that during 150 ps, unlike Si and O, Li atoms move between coordination cells (CCs). The average lifetime of LiNBO linkage is significantly larger than that of LiBO linkage. The diffusion constant (D) is expressed by the rate of creating linkages, mean square displacement (MSD) per oxygen, and correlation factor (({v}_{text{CLink}}), ({d}_{O}^{2}) and (F)).

Graphical abstract

采用分子动力学(MD)模拟研究了硅酸锂玻璃的结构和扩散。模拟得到的密度、原子对距离、平均偏配位数、径向分布函数(RDF)和结构因子(SF)与实验结果吻合较好。结果表明,在150 ps期间,与Si和O不同,Li原子在配位细胞(cc)之间移动。LiNBO连杆机构的平均寿命明显大于LiBO连杆机构。扩散常数(D)由产生连杆的速率、每氧的均方位移(MSD)和相关因子(({v}_{text{CLink}})、({d}_{O}^{2})和(F))表示。图形摘要
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引用次数: 0
Janus ZrFX (X = Cl, Br, I) monolayers with giant vertical piezoelectricity exhibiting electronegativity difference ratio effect 具有巨大垂直压电的Janus ZrFX (X = Cl, Br, I)单层膜,具有电负性差比效应
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-01-21 DOI: 10.1140/epjb/s10051-026-01123-4
Shou-Xin Cui, Biao Ma, Bao Zhao, Jun Li

The advancement of piezoelectric materials is often constrained by insufficient understanding of their internal mechanisms and limited out-of-plane piezoelectric response. In this work, Janus ZrFX (X = Cl, Br, or I) monolayers are proposed, and their stress and strain piezoelectric coefficients are systematically investigated. The structural stability of these monolayers is confirmed through analyses of dynamic, thermodynamic, and mechanical properties. The results reveal that breaking mirror symmetry in these structures leads to remarkable vertical piezoelectricity, with piezoelectric strain coefficients exceeding those of other Janus materials by two to three orders of magnitude. The significant enhancement is explained by Bader charge and electronegativity difference ratios. The larger the electronegativity difference ratio is, the stronger the piezoelectricity will be. Furthermore, the superior vertical piezoelectric performance is associated with strong built-in electric fields and high Born effective charges of halogen atoms, providing deeper insight into the underlying physical origin. Additionally, ZrFX monolayers exhibit an intrinsic coupling between piezoelectricity and carrier transport, where a weaker polarization field correlates with higher hole mobility. This study not only identifies promising candidates for energy conversion and tactile sensing but also lays a theoretical foundation for the design of advanced nanoscale piezoelectric devices.

Graphical abstract

压电材料的发展往往受到对其内部机理了解不足和面外压电响应有限的制约。本文提出了Janus ZrFX (X = Cl, Br, or I)单层膜,并系统地研究了其应力和应变压电系数。通过动力学、热力学和力学性能分析,证实了这些单层膜的结构稳定性。结果表明,在这些结构中打破镜像对称性导致了显著的垂直压电性,其压电应变系数比其他Janus材料高出两到三个数量级。贝德电荷和电负性差比值解释了显著的增强。电负性差比值越大,压电性越强。此外,优越的垂直压电性能与强大的内置电场和卤素原子的高玻恩有效电荷有关,这为潜在的物理起源提供了更深入的了解。此外,ZrFX单层在压电性和载流子输运之间表现出固有的耦合,其中较弱的极化场与较高的空穴迁移率相关。该研究不仅确定了能量转换和触觉传感的有前途的候选材料,而且为设计先进的纳米级压电器件奠定了理论基础。图形抽象
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引用次数: 0
Certified three-dimensional Ising critical exponents from harmonized bootstrap series and interval Monte Carlo 从协调自举级数和区间蒙特卡罗证明三维伊辛临界指数
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-01-20 DOI: 10.1140/epjb/s10051-025-01109-8
Seer Kai

Rigorous, machine-checkable intervals for the critical exponents of the three-dimensional Ising universality class are established through a certificate-first methodology. Specifically, the objective is mathematical certainty for β, ν, η, and ω—rigorous enclosures rather than point estimates. This approach unifies conformal bootstrap, Borel-conformal resummation of perturbative and high-temperature series, and interval Monte Carlo under a single acceptance rule with machine-checkable certificates. Bootstrap islands for the leading operators are reconstructed using exact rational functionals, accompanied by feasibility or refutation logs, then mapped to exponents via exact scaling relations. Series expansions are resummed via Borel-conformal maps under explicit Gevrey control, yielding tail bounds and parameter boxes for rigorous enclosures. Monte Carlo outputs are enclosed using interval and ball arithmetic, combined with autocorrelation-aware concentration inequalities and finite-size scaling that incorporates verified crossings and sandwich fits. A topology-aware reconciliation enforces equality on overlaps and prevents cyclic tightening; acceptance requires unanimity across all anchors, subject to veto by any certified refutation. The main result is a theorem-level statement: the exponent set lies in the nonempty intersection of three independently certified boxes. The certified intervals are (upbeta in [text{0.32635,0.32650}]), (upnu in [text{0.62990,0.63005}]), (upeta in [text{0.03620,0.03640}]), and (upomega in [text{0.829,0.833}]) (closed, outward-rounded). These intervals match the sharpest values in the literature while providing solver-independent proofs and reproducible artifacts; they offer a transferable blueprint for other universality classes.

Graphical abstract

通过证书优先的方法建立了三维Ising通用性类的临界指数的严格的、机器可检查的区间。具体来说,目标是β, ν, η和ω的数学确定性-严格的外壳,而不是点估计。该方法将摄动序列和高温序列的保形自举、borel -保形恢复和区间蒙特卡罗在单一接受规则下统一起来,具有机器可检查的证书。使用精确有理函数重建领先算子的引导岛,伴随着可行性或反驳日志,然后通过精确缩放关系映射到指数。在显式Gevrey控制下,通过borel -保角映射恢复级数展开式,为严格的外壳提供尾界和参数框。蒙特卡罗输出使用区间和球算法封闭,结合自相关感知的浓度不等式和有限大小的缩放,包括验证交叉和三明治拟合。拓扑感知的和解强制重叠相等,并防止循环收紧;接受需要所有锚的一致同意,并受到任何经证实的反驳的否决。主要结果是一个定理级别的陈述:指数集位于三个独立认证框的非空交集中。认证间隔为(upbeta in [text{0.32635,0.32650}])、(upnu in [text{0.62990,0.63005}])、(upeta in [text{0.03620,0.03640}])和(upomega in [text{0.829,0.833}])(封闭、向外圆润)。这些区间匹配文献中最尖锐的值,同时提供求解器独立的证明和可重复的工件;它们为其他普遍性类提供了可转移的蓝图。图形摘要
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引用次数: 0
Transition metal (Ti, Zr, Pd, Pt) doping on boron nitride nanotubes for enhanced curcumin binding: A theoretical insight 氮化硼纳米管上过渡金属(Ti, Zr, Pd, Pt)掺杂增强姜黄素结合的理论见解
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-01-18 DOI: 10.1140/epjb/s10051-025-01107-w
Banchob Wanno, Chatthai Kaewtong, Wandee Rakrai, Chanukorn Tabtimsai, Thanawat Somtua

Detection and adsorption behavior of the curcumin molecule on pristine boron nitride nanotube (BNNT) and transition metal (TM = Ti, Zr, Pd, and Pt)-doped (5,5) armchair BNNT was investigated using a density functional theory (DFT) analysis. Structural, energetic, and electronic properties of pristine and TM-doped BNNT, as well as their complexes with curcumin, were systematically investigated to assess their potential as drug delivery or sensing materials. The computed results display that the adsorption processes for all curcumin/BNNT and curcumin/TM-doped BNNT complexes are exothermic reaction. Two adsorption sites on the curcumin molecule were analyzed: the M site (central carbonyl and hydroxyl groups) and the H site (terminal phenolic OH and methoxy groups). Whereas pristine BNNT shows weak interactions at both sites, TM-doped BNNTs exhibit strong binding, particularly at the M site, in both gas and aqueous phases. A short adsorption distance and substantial charge transfer indicate a strong adsorption ability of the TM-doped BNNTs toward the curcumin molecule. The electronic structures of both pristine BNNT and TM-doped BNNTs are altered upon curcumin adsorption, as evidenced by changes in the energy gap, quantum molecular descriptors, and density of states plots. Therefore, the TM-doped BNNTs serve as a promising material for the delivery and sensing of curcumin molecule.

Graphical abstract

利用密度泛函理论(DFT)研究了姜黄素分子在原始氮化硼纳米管(BNNT)和过渡金属(TM = Ti, Zr, Pd和Pt)掺杂(5,5)纳米管(BNNT)上的检测和吸附行为。系统地研究了原始和tm掺杂的BNNT及其与姜黄素配合物的结构、能量和电子特性,以评估其作为药物递送或传感材料的潜力。计算结果表明,所有姜黄素/BNNT和姜黄素/ tm掺杂BNNT配合物的吸附过程均为放热反应。分析了姜黄素分子上的两个吸附位点:M位点(中心羰基和羟基)和H位点(末端酚羟基和甲氧基)。而原始BNNT在两个位点都表现出弱相互作用,tm掺杂BNNT在气相和水相中都表现出强结合,特别是在M位点。吸附距离短,电荷转移量大,表明掺杂tm的bnnt对姜黄素分子具有较强的吸附能力。在姜黄素的吸附下,原始BNNT和掺杂tm的BNNT的电子结构都发生了改变,这可以从能量间隙、量子分子描述符和态密度图的变化中得到证明。因此,tm掺杂的bnnt作为姜黄素分子传递和传感的一种很有前景的材料。图形抽象
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引用次数: 0
Linear approximations of large deviations: cubic diffusion test 大偏差的线性近似:三次扩散试验
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-01-14 DOI: 10.1140/epjb/s10051-025-01108-9
Pelerine Tsobgni Nyawo, Hugo Touchette

We propose a method for approximating the large deviation rate function of time-integrated observables of diffusion processes, used in statistical physics to characterize the fluctuations of nonequilibrium systems. The method is based on linearizing the effective process associated with the large deviations of the process and observable considered, and is tested for a simple one-dimensional nonlinear diffusion model involving a cubic drift. The results show that the linear approximation compares well with the exact rate function, especially in the large fluctuation regime, and that its accuracy is related to the way the linearized process localizes in space. Possible extensions and applications to more complex diffusion models are proposed for future work.

我们提出了一种近似扩散过程的时间积分观测值的大偏差率函数的方法,该方法在统计物理中用于表征非平衡系统的波动。该方法是基于线性化与过程和观测值的大偏差相关的有效过程,并对涉及三次漂移的简单一维非线性扩散模型进行了测试。结果表明,线性近似与精确的速率函数比较好,特别是在大波动区,其精度与线性化过程在空间上的局部化方式有关。为今后的工作提出了可能的扩展和应用到更复杂的扩散模型。
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引用次数: 0
Exceptional low-temperature thermoelectric performance and spintronic properties of quaternary Heusler alloys LiXFeSb (X = Ba, Sr) 四元Heusler合金LiXFeSb (X = Ba, Sr)优异的低温热电性能和自旋电子性能
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-01-10 DOI: 10.1140/epjb/s10051-025-01113-y
Abhinav Nag, Anuja Kumari, Vaneet Kumar, Jagdish Kumar

The exploration of novel materials with half-metallic characteristics is essential for the advancement of both spintronic and thermoelectric technologies. In this study, we employ first-principles density functional theory to investigate the structural, electronic, magnetic, and thermoelectric properties of quaternary Heusler alloys LiXFeSb (X = Ba, Sr). Our calculations reveal that both the compounds crystallize in a stable type-I phase with F-43 m symmetry and exhibit ferromagnetic ground states, with total magnetic moments of 2.00 μB for LiBaFeSb and 1.99 μB for LiSrFeSb. The spin-resolved band structures confirm their half-metallic nature, with bandgaps of 0.47 eV (LiBaFeSb) and 0.2 eV (LiSrFeSb) in the up-spin channel and metallic character in the down-spin channel, resulting in 100% spin polarization. Importantly, thermoelectric analysis using the semi-classical Boltzmann transport theory and the Slack model shows that LiBaFeSb achieves a remarkable ZT ≈ 1.0 at 100 K in the up-spin channel, a rare feature for Heusler systems in the cryogenic regime. LiSrFeSb, on the other hand, exhibits ZT ≈ 0.63 at 800 K, demonstrating its potential at elevated temperatures. These results highlight the exceptional low-temperature thermoelectric efficiency and full spin polarization of LiBaFeSb, positioning the LiXFeSb family as a promising platform for multifunctional spin-caloritronic applications.

Graphical abstract

探索具有半金属特性的新型材料对于自旋电子和热电技术的发展至关重要。在本研究中,我们采用第一性原理密度泛函理论研究了四元Heusler合金LiXFeSb (X = Ba, Sr)的结构、电子、磁性和热电性能。结果表明,这两种化合物均以F-43 m对称的i型相结晶,呈现铁磁基态,LiBaFeSb的总磁矩为2.00 μB, LiSrFeSb的总磁矩为1.99 μB。自旋分辨能带结构证实了其半金属性质,上自旋通道的带隙为0.47 eV (LiBaFeSb)和0.2 eV (LiSrFeSb),下自旋通道的带隙为金属性质,产生了100%的自旋极化。重要的是,使用半经典玻尔兹曼输运理论和Slack模型的热电分析表明,LiBaFeSb在100 K时在上自旋通道中达到了显著的ZT≈1.0,这是Heusler系统在低温状态下罕见的特征。另一方面,LiSrFeSb在800 K时表现出ZT≈0.63,表明其在高温下的潜力。这些结果突出了LiBaFeSb卓越的低温热电效率和全自旋极化,将LiXFeSb家族定位为多功能自旋热电子应用的有前途的平台。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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