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Unveiling the structural, electronic, optical, mechanical, and thermodynamic properties of Mg3ZnO4 in a Caswellsilverite-like structure: a DFT study 揭示类似卡斯威尔银矿结构的 Mg3ZnO4 的结构、电子、光学、力学和热力学特性:一项 DFT 研究
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-07 DOI: 10.1140/epjb/s10051-024-00805-1
Moufdi Hadjab, Mohamed Issam Ziane, Abderrahim Hadj Larbi, Hamza Bennacer, Mehrdad Faraji, Olga Guskova

This study investigates the physical properties of the novel mixed metal oxide Mg3ZnO4, emphasizing its potential in optoelectronic manufacturing. We provide a comprehensive analysis of its structural, optoelectronic, mechanical, and thermodynamic characteristics, focusing on the ternary compound, which crystallizes in a rocksalt phase similar to the mineral Caswellsilverite. Using advanced density functional theory (DFT) and the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method within the WIEN2k package, we predict the material’s properties in detail. Our structural analysis confirms the stability of Mg3ZnO4 in the cubic Pm3̅m space group, revealing key crystallographic parameters. The electronic structure calculations indicate a well-defined energy band gap, confirming its semiconducting nature and suitability for optoelectronic applications. Optical properties, including the dielectric function, absorption, and reflection spectra, demonstrate significant light interaction, highlighting the material’s potential for UV photodetectors and photovoltaic solar cells. The investigation of elastic properties provides critical insights into the mechanical strength and durability of Mg3ZnO4, further supporting its viability for demanding applications. Additionally, our thermodynamic analysis reveals the material’s behavior under varying environmental conditions, reinforcing its potential in high-performance optoelectronic devices. These findings establish Mg3ZnO4 as a promising candidate for advanced thin-film solar cells and pave the way for future experimental and theoretical studies to explore its unique properties for innovative technological applications.

Graphical abstract

本研究探讨了新型混合金属氧化物 Mg3ZnO4 的物理性质,强调了其在光电制造方面的潜力。我们对其结构、光电、机械和热力学特性进行了全面分析,重点研究了三元化合物,其结晶呈类似于矿物卡斯韦尔银矿的岩盐相。利用先进的密度泛函理论(DFT)和 WIEN2k 软件包中的全电位线性化增强平面波(FP-LAPW)方法,我们详细预测了该材料的特性。我们的结构分析证实了 Mg3ZnO4 在立方 Pm3̅m 空间群中的稳定性,揭示了关键的晶体学参数。电子结构计算表明,Mg3ZnO4 具有定义明确的能带间隙,这证实了它的半导体性质和光电应用的适用性。包括介电常数、吸收和反射光谱在内的光学特性显示了显著的光相互作用,突出了该材料在紫外光检测器和光伏太阳能电池方面的潜力。对弹性特性的研究为了解 Mg3ZnO4 的机械强度和耐久性提供了重要依据,进一步支持了其在高要求应用领域的可行性。此外,我们的热力学分析揭示了该材料在不同环境条件下的行为,增强了其在高性能光电设备中的应用潜力。这些发现将 Mg3ZnO4 确立为先进薄膜太阳能电池的理想候选材料,并为未来的实验和理论研究铺平了道路,以探索其独特性能在创新技术应用中的应用。
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引用次数: 0
Dissipative systems have a maximum energy rate density of 105 W/kg 耗散系统的最大能量密度为 105 W/kg
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-04 DOI: 10.1140/epjb/s10051-024-00785-2
Martin van Duin

Mass and energy rate (ER) data have been collected for a wide variety of dissipative systems from the biological, cultural, and cosmological realms. They range from 6 × 10–25 kg and 3 × 10–25 W for a synthetic, molecular engine to 1.5 × 1053 kg and 1048 W for the observable universe and, thus, span 78 mass and 73 ER orders of magnitude, respectively. The combination of (i) convergence of smaller systems (parts) to a larger system and (ii) scaling of ER as a function of mass with a power law constant β > 0 for groups of systems, explains why the ER and mass data points fall in a diagonal band in the double logarithmic ER vs. mass master plot. There appears to be an ER vs. mass limit, corresponding to an energy rate density (ERD = ER/mass) of around 105 W/kg, separating stable, dissipative systems from unstable, “explosive” systems (atomic weapons, supernova, etc.) in all realms. This limit is probably the result of a balance between the energy flow through a system, resulting in increased temperature and pressure, and the strength of the system’s structure and boundary. ERD has been proposed as a metric for the development of the complexity of dissipative systems over deep time Chaisson (Cosmic evolution; The rise of complexity in nature. Harvard University Press, Cambridge, 2002), Chaisson (Sci World J 384912, 2014). Thus, the observed ERD threshold of 105 W/kg may correspond to a maximum of complexity. Several ways to further increase complexity while circumventing this ERD limit are proposed.

Graphical abstract

我们已经收集了来自生物、文化和宇宙学领域的各种耗散系统的质量和能量速率(ER)数据。它们的范围从合成分子引擎的 6 × 10-25 千克和 3 × 10-25 瓦到可观测宇宙的 1.5 × 1053 千克和 1048 瓦,因此分别跨越了 78 个质量数量级和 73 个能量数量级。(i)较小的系统(部分)向较大的系统靠拢,(ii)ER 与质量的函数缩放,对于系统组来说,幂律常数 β > 0,这两个因素的结合解释了为什么 ER 和质量数据点落在 ER 与质量双对数主图的对角线带上。ER与质量的关系似乎存在一个极限,对应于大约105瓦/千克的能量率密度(ERD = ER/质量),在所有领域中将稳定的耗散系统与不稳定的 "爆炸 "系统(原子武器、超新星等)区分开来。这一极限可能是能量流经系统(导致温度和压力升高)与系统结构和边界强度之间平衡的结果。有人提出,ERD 是耗散系统的复杂性随深度时间发展的度量标准,柴森(《宇宙演化;自然界复杂性的崛起》,哈佛大学出版社,剑桥。哈佛大学出版社,剑桥,2002 年),Chaisson(科学世界 J 384912,2014 年)。因此,观测到的ERD阈值105 W/kg可能对应于复杂性的最大值。本文提出了几种在规避ERD限制的同时进一步提高复杂性的方法。
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引用次数: 0
Spinor Boltzmann equation with Berry curvature 具有贝里曲率的旋光波兹曼方程
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-04 DOI: 10.1140/epjb/s10051-024-00811-3
Xiao-Tong Xu, Ya-Ru Wang, Chao Yang, Zheng-Chuan Wang

In this paper, we study the influence of Berry curvature on spin-dependent transport in the system with spin-orbit coupling. The interaction of spin-orbit coupling in ferromagnets will induce a non-zero Berry curvature by breaking the time-reversal symmetry, which has effect on both charge and spin transport processes. We introduce the Berry curvature into spinor Boltzmann equation by modifying the effective velocity of electron, then derive the Berry curvature-concerned expressions for spin accumulation, spin current, and charge current, and investigate the influence of Berry curvature on the transport process. Comparisons are also made with the spinor Boltzmann equations which includes Rashba spin-orbit coupling but without Berry curvature.

本文研究了自旋轨道耦合系统中贝里曲率对自旋输运的影响。铁磁体中自旋轨道耦合的相互作用会打破时间反转对称性,从而诱发非零贝里曲率,这对电荷和自旋输运过程都有影响。我们通过修改电子的有效速度将贝里曲率引入自旋玻尔兹曼方程,然后推导出与贝里曲率有关的自旋累积、自旋电流和电荷电流表达式,并研究了贝里曲率对传输过程的影响。此外,还与包含拉什巴自旋轨道耦合但没有贝里曲率的自旋玻尔兹曼方程进行了比较。
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引用次数: 0
Investigation of electrophysical and photoelectric properties of solid solution alloys (CdSe)1–x(As2S3)x depending on composition 研究固溶体合金 (CdSe)1-x(As2S3)x 的电物理特性和光电特性取决于其成分
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-02 DOI: 10.1140/epjb/s10051-024-00813-1
I. I. Aliyev, R. M. Rzayev, Kh. M. Gashimov, C. A. Ahmedova, Y. I. Aliyev, A. Y. Huseynova

The study of renewable energy sources is currently an urgent problem. Such materials are produced by constructing phase diagrams or by cation–anionic substitution of an existing material. From this point of view, the formation of a solid solution (CdSe)1–x(As2S3)x can be due to anionic substitution, which is capable of creating functional properties. In this regard, differential thermal analysis (DTA), X-ray diffraction (XRD), microstructural analysis (MSA), as well as measurements of microhardness and density were performed on solid solutions (CdSe)1–x(As2S3)x. The nature of the chemical interaction of CdSe with As2S3 was studied and it was established that the introduction of As2S3 into the composition of CdSe leads to the formation of solid solutions. Moreover, it has been found that solid solutions are formed up to 3 mol% concentration of As2S3. The temperature dependence of the electrical conductivity and thermo-EMF of (CdSe)1–x(As2S3)x (x = 0.01; 0.02; 0.03) solid solutions has been studied. It has been established that the obtained alloys of the solid solution (CdSe)1–x(As2S3)x (x = (x = 0.01; 0.02; 0.03) are semiconductors of medium resistance. When introducing high-resistance samples of 1; 2 and 3 mol. % As2S3 into the composition of CdSe, the specific resistance of the alloys increases depending on the composition, and the conductivity decreases accordingly. For alloys of solid solutions (CdSe)1–x(As2S3)x, in the composition of 0.3; 0.6; 0.8 and 1.0 mol % As2S3, the spectral distribution of the photocurrent was studied. Samples containing 0.3; 0.6; 0.8 and 1.0 mol% As2S3 are photosensitive materials capable of operating in the wavelength range of 0.4–1.1 μm.

Graphical abstract

研究可再生能源是当前亟待解决的问题。这类材料是通过构建相图或对现有材料进行阳离子-阴离子置换而产生的。从这个角度来看,(CdSe)1-x(As2S3)x 固溶体的形成可能是由于阴离子置换,而阴离子置换能够产生功能特性。为此,我们对固溶体 (CdSe)1-x(As2S3)x 进行了差热分析 (DTA)、X 射线衍射 (XRD)、微结构分析 (MSA) 以及微硬度和密度测定。研究了碲化镉与 As2S3 化学作用的性质,确定了在碲化镉成分中引入 As2S3 会导致固溶体的形成。此外,研究还发现,在 As2S3 浓度达到 3 摩尔% 时,固溶体就会形成。研究了 (CdSe)1-x(As2S3)x(x = 0.01;0.02;0.03)固溶体的电导率和热电磁场的温度依赖性。结果表明,所获得的 (CdSe)1-x(As2S3)x (x = (x = 0.01; 0.02; 0.03) 固溶体合金是中等电阻的半导体。当在 CdSe 成分中引入 1、2 和 3 摩尔% As2S3 的高电阻样品时,合金的比电阻会根据成分的不同而增加,导电率也会相应降低。对于 As2S3 含量为 0.3、0.6、0.8 和 1.0 摩尔% 的固溶体 (CdSe)1-x(As2S3)x,研究了光电流的光谱分布。含 0.3、0.6、0.8 和 1.0 摩尔% As2S3 的样品是能够在 0.4-1.1 μm 波长范围内工作的光敏材料。
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引用次数: 0
Electron correlation and magnetic field induced phase transitions in spin-1/2 Falicov–Kimball model on a triangular lattice 三角形晶格上自旋-1/2 Falicov-Kimball 模型中的电子相关性和磁场诱导相变
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-01 DOI: 10.1140/epjb/s10051-024-00812-2
Swati Pandey, Umesh K. Yadav, Pradip K. Priya

We have studied the ground state properties of spin-1/2 Falicov–Kimball model on a triangular lattice in the presence of external magnetic field. Numerical and Monte Carlo simulation methods are employed to obtain the results. We have found that the ground state properties are significantly influenced by the onsite Coulomb correlation between itinerant and localized electrons as well as the orbital magnetic field. Only rational flux fractions are taken into consideration in each unit cell. Transition from metal to insulator phase is accompanied by phase segregation to regular/quasi-regular/mixed phase with change in magnetic field for small values of onsite Coulomb correlation. The external magnetic field facilitates metal to insulator transition even at large values of onsite Coulomb correlation with variation in the number of electrons in the system. The results obtained through this study are applicable to layered triangular lattice systems such as rare earth and transition metal dichalcogenides, cobaltates, (GdI_{2}), (NaTiO_{2}), (NaVO_{2}) etc. Further, electric and magnetic sensors and high-energy storage devices can be developed using these results.

我们研究了三角形晶格上自旋-1/2 Falicov-Kimball 模型在外加磁场作用下的基态性质。我们采用了数值和蒙特卡罗模拟方法来获得结果。我们发现基态特性受到巡回电子和局部电子之间的现场库仑相关性以及轨道磁场的显著影响。在每个单元格中只考虑合理的通量分数。从金属相到绝缘体相的转变伴随着相分离,在现场库仑相关性值较小的情况下,随着磁场的变化,金属相会转变为规则相/准规则相/混合相。随着体系中电子数的变化,即使现场库仑相关性的值很大,外部磁场也会促进金属向绝缘体的转变。这项研究获得的结果适用于层状三角晶格体系,如稀土和过渡金属二钴化物、钴酸盐、(GdI_{2})、(NaTiO_{2})、(NaVO_{2})等。此外,还可以利用这些成果开发电传感器、磁传感器和高能量存储设备。
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引用次数: 0
Two-layer network evolutionary game model applied to complex systems 应用于复杂系统的双层网络演化博弈模型
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-01 DOI: 10.1140/epjb/s10051-024-00809-x
Liming Zhang, Ming Cai, Yingxin Zhang, Shuai Wang, Yao Xiao

 Elements within a system undergo dynamic changes, steering its evolution. However, the heterogeneity and complex interconnections of real-world system elements make it difficult for single-layer network game methods to effectively integrate with reality and describe the evolutionary process. To tackle this issue, we propose a complex network-based two-layer evolutionary game model, applicable to complex systems. This model includes the element evolution network and the group game network. The surface layer presents the relationships and developmental trends of system elements, while the underlying layer simulates participant strategy optimization, which in turn drives the evolution of the surface layer. To enhance practical applications, this paper abstracts elements as strategies and extends the participant’s strategies into combinations of multiple strategies. This approach overcomes the limitations of finite strategy options in traditional 2(times )2 game models. In this paper, the cross-citation data from the literature and the Bidirectional Encoder Representations from Transformers (BERT) model are employed to measure the system evolution-related strategy values. Through mathematical reasoning, it is determined that the number of elements is a critical factor influencing time-sensitivity in simulations across various scenarios. This paper conducts a system evolution analysis using the Intelligent Transportation System (ITS) as a case study. Initially, the electric vehicle popularization (EVP) scenario, characterized by relatively mature market development, is employed for model calibration. The experimental results show that the relative error of the calibrated model is 0.3132 and the absolute error is 0.0138. Compared to traditional fitting models, the output evolutionary trajectory aligns significantly with real-world conditions. Based on the calibration parameters, an application analysis is conducted on the cooperative vehicle infrastructure (CVI) scenario, which reflects the level of intelligence in ITS. The analysis predicts market evolution trends for different levels of autonomous vehicles, providing a scientific foundation for decision-making processes within governments and enterprises.

系统中的元素会发生动态变化,从而引导系统的演化。然而,现实世界中系统元素的异质性和复杂的相互联系使得单层网络博弈方法难以有效地与现实结合并描述演化过程。针对这一问题,我们提出了一种适用于复杂系统的基于复杂网络的双层演化博弈模型。该模型包括要素演化网络和群体博弈网络。表层呈现系统元素的关系和发展趋势,底层模拟参与者的策略优化,进而推动表层的演化。为了加强实际应用,本文将元素抽象为策略,并将参与者的策略扩展为多种策略的组合。这种方法克服了传统 2 (次)2 博弈模型中有限策略选项的局限性。本文采用文献交叉引用数据和变压器双向编码器表征(BERT)模型来测量与系统演化相关的策略值。通过数学推理,确定了元素数量是影响各种情景模拟中时间敏感性的关键因素。本文以智能交通系统(ITS)为案例进行了系统演化分析。首先,采用市场发展相对成熟的电动汽车普及(EVP)情景进行模型校准。实验结果表明,标定模型的相对误差为 0.3132,绝对误差为 0.0138。与传统的拟合模型相比,输出的演化轨迹与实际情况明显吻合。根据标定参数,对反映智能交通系统智能化水平的协同车辆基础设施(CVI)场景进行了应用分析。分析预测了不同级别自动驾驶汽车的市场演变趋势,为政府和企业的决策过程提供了科学依据。
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引用次数: 0
Thermodynamic properties of perovskite MgSiO3 with cubic structure under extreme conditions 具有立方结构的过氧化物 MgSiO3 在极端条件下的热力学性质
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-10-29 DOI: 10.1140/epjb/s10051-024-00804-2
Hoc Quang Nguyen, Nhi Quynh Nguyen, Mai Thi Dao, Vien Cong Tran, Tra Thi Thu Lai, Anh Thi Van Le, An Thi Thuy Nguyen

The article applies the thermodynamic theory built by statistical moment method (SMM) to determine numerically the temperature and pressure dependences of the thermal expansion coefficient, the heat capacity constant pressure and the Gruneisen parameter of MgSiO3 perovskite in the temperature range from 0 to 4000 K and in the pressure range from 0 to 135 GPa. Our SMM numerical results for MgSiO3 perovskite are compared with that for CaSiO3 perovskite, experimental data and results calculated by other methods. Our SMM numerical results are new and predictive of experimental results. This is the first application of SMM to study the thermodynamic characteristics of cubic MgSiO3 perovskite under extreme conditions of the Earth’s lower mantle.

Graphical abstract

文章应用统计矩法(SMM)建立的热力学理论,数值测定了氧化镁包晶在温度 0 至 4000 K 和压力 0 至 135 GPa 范围内的热膨胀系数、热容恒压和格鲁尼森参数的温度和压力相关性。我们对 MgSiO3 包晶的 SMM 数值结果与 CaSiO3 包晶、实验数据和其他方法计算的结果进行了比较。我们的 SMM 数值结果是新的,并能预测实验结果。这是首次应用 SMM 研究地球下地幔极端条件下立方氧化镁包晶的热力学特性。
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引用次数: 0
Biaxial strain effect on Josephson supercurrent in a 2D Weyl semimetal 二维韦尔半金属中约瑟夫森超电流的双轴应变效应
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-10-29 DOI: 10.1140/epjb/s10051-024-00795-0
Chunxu Bai, Yanling Yang

Based on the Weyl–Bogoliubov-de Gennes equation, we investigate the impact of biaxial strain on the Josephson supercurrent in a 2D Weyl semimetal Josephson junction, where the biaxial strain is induced by a piezoelectric film. It is shown that the current phase relation can be attenuated and non-monotonically modulated by the transverse and the longitudinal strain strength, respectively. When both are present, the subgap Andreev bound levels and the resulting Josephson supercurrent are sensitive to the potential energy and the length in the weak link region and the gate voltage (biaxial strain), and an enhancement or weakening of the supercurrent by shifting the Weyl nodes without requiring a magnetic or Zeeman term is induced. It is also revealed that the gate voltage (strain) can cause a supercurrent switch, where the cutoff gate voltage depends on the potential energy in the weak link region. The research also explores the temperature dependence of the supercurrent, noting a monotonic decrease and a logistic-like function with increasing temperature due to the thermal effect on subgap Andreev bound levels. The findings of this study are significant for the understanding of superconducting electronics in 2D Weyl semimetal and offering a new avenue for designing strain tunable quantum devices with all-electrical control.

Graphical Abstract

基于韦尔-波哥柳博夫-德-根尼方程,我们研究了二维韦尔半金属约瑟夫森结中双轴应变对约瑟夫森超电流的影响。研究表明,电流相位关系可分别受到横向和纵向应变强度的衰减和非单调调制。当两者同时存在时,亚隙安德烈耶夫束缚水平和由此产生的约瑟夫森超电流对弱链接区的势能和长度以及栅极电压(双轴应变)非常敏感,并且通过移动韦尔节点而增强或减弱超电流,而无需磁性或泽曼项。研究还发现,栅极电压(应变)可导致超级电流开关,其中截止栅极电压取决于弱链接区的势能。研究还探讨了超级电流的温度依赖性,发现随着温度的升高,超级电流会出现单调下降和类对数函数,这是由于亚电隙安德烈耶夫束缚水平的热效应所致。这项研究的发现对于理解二维韦尔半金属中的超导电子学具有重要意义,并为设计具有全电气控制功能的应变可调量子器件提供了一条新途径。
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引用次数: 0
Hidden quantization phenomenon in the sznajd model with initial structure 具有初始结构的斯奈德模型中的隐量子化现象
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-10-28 DOI: 10.1140/epjb/s10051-024-00806-0
Nicolás E. Amado, Marcos E. Gaudiano, Jorge A. Revelli

Random initial conditions are extensively used in sociophysics models. However, hierarchically organized setups were recently used, producing interesting results which are not seen in the random case. We deepen those previous works by studying an opinion dynamics model where there are two initial opposing ideological groups and a third emergent party. We assume the same amount of adherents for each initial party and focus on varying the degree of their structure. Here we introduce a new approach that uses ternary diagrams as a tool to visualize phenomena that are otherwise hidden in conventional observables (e.g., parties’ probability of winning). We were able, through these diagrams, to unveil the presence of adherence quantization when the system is highly structured. We deduce an analytical expression finding an excellent agreement with simulated results. The explanation for this quantization is based on a new type of interaction, not between individuals, but among groups of individuals.

随机初始条件广泛用于社会物理学模型。然而,最近使用的分层组织设置产生了有趣的结果,这在随机情况下是看不到的。我们通过研究存在两个初始对立意识形态团体和第三个新兴政党的舆论动力学模型,深化了之前的研究成果。我们假设每个初始党派都有相同数量的拥护者,并重点关注改变其结构的程度。在此,我们介绍一种新方法,即使用三元图作为工具,将隐藏在传统观察指标(如政党获胜概率)中的现象可视化。当系统高度结构化时,我们能够通过这些图表揭示坚持量子化的存在。我们推导出的分析表达式与模拟结果非常吻合。对这种量化现象的解释是基于一种新型的互动,不是个体之间的互动,而是群体之间的互动。
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引用次数: 0
Effects of pressure on the structural, electronic, and elastic properties of superconductor material with perovskite structure YBa2Cu3O7: insights from ab initio calculation 压力对包晶结构 YBa2Cu3O7 超导材料的结构、电子和弹性特性的影响:ab initio 计算的启示
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-10-28 DOI: 10.1140/epjb/s10051-024-00798-x
Ahmed Abou El Hassan, A. Labrag, M. Bghour, M. khenfouch, H. El Ouaddi, M. Baiboud, Y. El Arfaoui, H. Charkaoui

Superconducting materials' crystal lattices and electronic structures have fascinated the materials science research group. In the present work, we have investigated and discussed the structural, electronic, and elastic properties of single-crystal YBa2Cu3O7 under pressure up to 20 GPa using the first principal calculations based on the density functional theory (DFT). The results showed that this compound's calculated lattice parameters under zero pressure agree with the experimental results. The calculated band structures and the DOS show that YBa2Cu3O7 is metallic. The width of the electronic band increases with pressure, due to the increased overlap of the orbitals. The pressure-dependent single-crystal elastic constants ensure mechanical stability. The calculated value of Poisson’s ratio (n ~ 0.32) suggests that the compound is ductile and that the metallic contribution dominates our material. The variations of anisotropy indices show a monotonic dependence on pressure, indicating that the studied material becomes elastically anisotropic while increasing the pressure. Debye temperature and sound velocity were calculated from the elastic constants and crystal density. They increase systematically with pressure. Our material also appears to have high Debye temperatures, indicating that it may have high thermal conductivity. Finally, we have calculated and discussed the optical properties at ambient pressure (dielectric function, absorption, refractive index, conductivity, loss function, and reflectivity) for both polarization directions [100] and [001].

Graphical abstract

超导材料的晶格和电子结构一直吸引着材料科学研究小组。在本研究中,我们利用基于密度泛函理论(DFT)的第一主计算,研究并讨论了单晶 YBa2Cu3O7 在 20 GPa 压力下的结构、电子和弹性特性。结果表明,该化合物在零压下的计算晶格参数与实验结果一致。计算得出的能带结构和 DOS 显示 YBa2Cu3O7 具有金属性。由于轨道重叠增加,电子带宽度随压力增加而增大。与压力相关的单晶弹性常数确保了机械稳定性。泊松比的计算值(n ~ 0.32)表明该化合物具有延展性,金属成分在我们的材料中占主导地位。各向异性指数的变化显示出对压力的单调依赖性,这表明所研究的材料在压力增加时变得具有弹性各向异性。根据弹性常数和晶体密度计算出了德拜温度和声速。它们随着压力的增加而系统地增加。我们的材料似乎还具有较高的德拜温度,这表明它可能具有较高的热导率。最后,我们计算并讨论了环境压力下两种偏振方向 [100] 和 [001] 的光学特性(介电常数、吸收、折射率、电导率、损耗函数和反射率)。
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The European Physical Journal B
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