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Local lattice distortions and electronic phases in perovskite manganite Pr0.5Sr0.5MnO3 过晶锰矿 Pr0.5Sr0.5MnO3 中的局部晶格畸变和电子相
Pub Date : 2024-06-30 DOI: 10.1088/2515-7639/ad5abf
A Zafar, V Petkov and A M Milinda Abeykoon
We use variable temperature and magnetic field total x-ray scattering to study the crystal structure of the strongly correlated Pr0.5Sr0.5MnO3 perovskite, which is a paramagnetic insulator at room temperature, becomes a ferromagnetic metal at 272 K and, upon further decreasing the temperature, turns into an antiferromagnetic insulator at 105 K. We find that a model featuring a monoclinic symmetry captures the structure and its temperature and field evolution well, eliminating the need to evoke a phase segregation scenario as done in prior studies. It appears that coupled variations in Mn–oxygen bonding distances and angles from their values in an undistorted perovskite lattice, i.e., coupled local lattice distortions, assist the phase transitions in Pr0.5Sr0.5MnO3, contributing to its unique physical properties. Local structural distortions thus emerge as an important degree of freedom in strongly correlated systems, in particular perovskite manganates, and, therefore, they should be fully accounted for when their fascinating physics is considered.
我们利用变温和磁场全 X 射线散射来研究强相关 Pr0.5Sr0.5MnO3 包晶的晶体结构,它在室温下是顺磁绝缘体,在 272 K 时变成铁磁金属,进一步降低温度后,在 105 K 时变成反铁磁绝缘体。我们发现以单斜对称性为特征的模型很好地捕捉到了该结构及其温度和磁场演化,无需像以前的研究那样唤起相分离情景。锰氧成键距离和角度与其在未扭曲的包晶晶格中的值之间的耦合变化(即耦合的局部晶格畸变)似乎有助于 Pr0.5Sr0.5MnO3 的相变,从而促成了其独特的物理特性。因此,局部结构畸变是强关联系统(尤其是包晶锰酸盐)中的一个重要自由度,因此在考虑其迷人的物理特性时,应充分考虑到这一点。
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引用次数: 0
Spin wave excitations in low dimensional systems with large magnetic anisotropy 具有大磁各向异性的低维系统中的自旋波激发
Pub Date : 2024-06-19 DOI: 10.1088/2515-7639/ad558b
Fernando Delgado, Mikhail M Otrokov and Andrés Arnau
The low-energy excitation spectrum of a two-dimensional ferromagnetic material is dominated by single-magnon excitations that show a gapless parabolic dispersion relation with the spin wave vector. This occurs as long as magnetic anisotropy and anisotropic exchange are negligible compared to isotropic exchange. However, to maintain magnetic order at finite temperatures in extended systems, it is necessary to have sizable anisotropy to open a gap in the spin wave excitation spectrum. We consider four real two-dimensional systems for which ferromagnetic order at finite temperature has been observed or predicted. Density functional theory calculations of the total energy differences for different spin configurations permit us to extract the relevant parameters and connect them with a spin Hamiltonian. The corresponding values of the Curie temperature are estimated using a simple model and found to be mostly determined by the value of the isotropic exchange. The exchange and anisotropy parameters are used in a toy model of finite-size periodic chains to study the low-energy excitation spectrum, including single-magnon and two-magnon excitations. At low energies, we find that single-magnon excitations appear in the spectrum together with two-magnon excitations. These excitations present a gap that grows particularly for large values of the magnetic anisotropy or anisotropic exchange, relative to the isotropic exchange.
二维铁磁材料的低能激发光谱以单磁子激发为主,单磁子激发与自旋波矢量呈无间隙抛物线色散关系。只要磁各向异性和各向异性交换与各向同性交换相比可以忽略不计,就会出现这种情况。然而,要在有限温度下维持扩展系统的磁秩序,就必须有相当大的各向异性,以便在自旋波激发谱中打开一个缺口。我们考虑了已观察到或预测到有限温度下铁磁秩序的四个真实二维系统。通过密度泛函理论计算不同自旋构型的总能量差,我们可以提取相关参数,并将它们与自旋哈密顿联系起来。我们使用一个简单的模型估算了居里温度的相应值,发现它主要由各向同性交换值决定。交换和各向异性参数被用于有限大小周期链的玩具模型中,以研究低能激发谱,包括单磁子激射和双磁子激射。我们发现,在低能情况下,频谱中会出现单磁子激射和双磁子激射。相对于各向同性交换,这些激发出现的间隙在磁各向异性或各向异性交换值较大时尤其明显。
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引用次数: 0
In-sensor neuromorphic computing using perovskites and transition metal dichalcogenides 使用过氧化物和过渡金属二卤化物的传感器内神经形态计算
Pub Date : 2024-06-13 DOI: 10.1088/2515-7639/ad5251
Shen-Yi Li, Ji-Tuo Li, Kui Zhou, Yan Yan, Guanglong Ding, Su-Ting Han and Ye Zhou
With the advancements in Web of Things, Artificial Intelligence, and other emerging technologies, there is an increasing demand for artificial visual systems to perceive and learn about external environments. However, traditional sensing and computing systems are limited by the physical separation of sense, processing, and memory units that results in the challenges such as high energy consumption, large additional hardware costs, and long latency time. Integrating neuromorphic computing functions into the sensing unit is an effective way to overcome these challenges. Therefore, it is extremely important to design neuromorphic devices with sensing ability and the properties of low power consumption and high switching speed for exploring in-sensor computing devices and systems. In this review, we provide an elementary introduction to the structures and properties of two common optoelectronic materials, perovskites and transition metal dichalcogenides (TMDs). Subsequently, we discuss the fundamental concepts of neuromorphic devices, including device structures and working mechanisms. Furthermore, we summarize and extensively discuss the applications of perovskites and TMDs in in-sensor computing. Finally, we propose potential strategies to address challenges and offer a brief outlook on the application of optoelectronic materials in term of in-sensor computing.
随着物联网、人工智能和其他新兴技术的发展,人们越来越需要人工视觉系统来感知和了解外部环境。然而,传统的感知和计算系统受限于感知、处理和存储单元的物理分离,导致能耗高、额外硬件成本大、延迟时间长等挑战。将神经形态计算功能集成到感知单元中是克服这些挑战的有效方法。因此,设计具有传感能力、低功耗和高开关速度特性的神经形态设备对于探索传感内计算设备和系统极为重要。在这篇综述中,我们首先介绍了两种常见光电材料--包晶和过渡金属二掺杂物(TMDs)的结构和特性。随后,我们讨论了神经形态设备的基本概念,包括设备结构和工作机制。此外,我们还总结并广泛讨论了包晶和 TMD 在传感计算中的应用。最后,我们提出了应对挑战的潜在策略,并简要展望了光电材料在传感计算方面的应用。
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引用次数: 0
2024 roadmap on magnetic microscopy techniques and their applications in materials science 2024 年磁显微技术及其在材料科学中的应用路线图
Pub Date : 2024-06-12 DOI: 10.1088/2515-7639/ad31b5
D V Christensen, U Staub, T R Devidas, B Kalisky, K C Nowack, J L Webb, U L Andersen, A Huck, D A Broadway, K Wagner, P Maletinsky, T van der Sar, C R Du, A Yacoby, D Collomb, S Bending, A Oral, H J Hug, A-O Mandru, V Neu, H W Schumacher, S Sievers, H Saito, A A Khajetoorians, N Hauptmann, S Baumann, A Eichler, C L Degen, J McCord, M Vogel, M Fiebig, P Fischer, A Hierro-Rodriguez, S Finizio, S S Dhesi, C Donnelly, F Büttner, O Kfir, W Hu, S Zayko, S Eisebitt, B Pfau, R Frömter, M Kläui, F S Yasin, B J McMorran, S Seki, X Yu, A Lubk, D Wolf, N Pryds, D Makarov and M Poggio
Considering the growing interest in magnetic materials for unconventional computing, data storage, and sensor applications, there is active research not only on material synthesis but also characterisation of their properties. In addition to structural and integral magnetic characterisations, imaging of magnetisation patterns, current distributions and magnetic fields at nano- and microscale is of major importance to understand the material responses and qualify them for specific applications. In this roadmap, we aim to cover a broad portfolio of techniques to perform nano- and microscale magnetic imaging using superconducting quantum interference devices, spin centre and Hall effect magnetometries, scanning probe microscopies, x-ray- and electron-based methods as well as magnetooptics and nanoscale magnetic resonance imaging. The roadmap is aimed as a single access point of information for experts in the field as well as the young generation of students outlining prospects of the development of magnetic imaging technologies for the upcoming decade with a focus on physics, materials science, and chemistry of planar, three-dimensional and geometrically curved objects of different material classes including two-dimensional materials, complex oxides, semi-metals, multiferroics, skyrmions, antiferromagnets, frustrated magnets, magnetic molecules/nanoparticles, ionic conductors, superconductors, spintronic and spinorbitronic materials.
考虑到人们对磁性材料在非传统计算、数据存储和传感器应用方面的兴趣与日俱增,目前不仅在材料合成方面,而且在材料特性表征方面都在积极开展研究。除了结构和整体磁性表征外,纳米和微米尺度的磁化模式、电流分布和磁场成像对于了解材料响应并使其符合特定应用要求也非常重要。在本路线图中,我们旨在利用超导量子干涉装置、自旋中心和霍尔效应磁力计、扫描探针显微镜、基于 X 射线和电子的方法以及磁光学和纳米级磁共振成像技术,对纳米和微米尺度的磁成像进行广泛的技术组合。该路线图旨在为该领域的专家和年轻一代学生提供一个单一的信息访问点,概述未来十年磁成像技术的发展前景,重点关注平面、三维和几何形状的物理学、材料科学和化学、重点介绍不同材料类别的平面、三维和几何弯曲物体的物理学、材料科学和化学,包括二维材料、复杂氧化物、半金属、多铁、天磁、反铁磁体、挫折磁体、磁性分子/纳米粒子、离子导体、超导体、自旋电子和自旋轨道材料。
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引用次数: 0
Sequencing one-dimensional Majorana Materials for topological quantum computing 用于拓扑量子计算的一维马约拉纳材料排序
Pub Date : 2024-06-12 DOI: 10.1088/2515-7639/ad5763
M. Minissale, Paolo Bondavalli, Marcos Sergio Figueira, G. Le Lay
Majorana fermions are a fascinating class of particles with unique and intriguing properties: they are their own antiparticles, as first theorized by the Italian physicist Ettore Majorana in 1937. In recent decades, researches in condensed matter physics show theoretically that in certain exotic states of matter, such as topological superconductors, pairs of Majorana fermions can emerge as bound states at defects or interfaces, known as Majorana Zero Modes (MZMs). They behave like non-local anyons and could be used as decoherence-protected qbits. After the seminal work of Kitaev (2001), one-dimensional artificial setups have been developed in line with the concept of the Kitaev chain to implement MZMs. As no definite proof has yet been widely accepted by the community, improvements in the architectures and setups have been realized, and different platforms have been devised, which could be kinds of ‘DNA’ in this rapidly evolving vivid ecosystem. Here, we sequence these ‘DNAs’ and draw perspectives for topological quantum computation.
马约拉纳费米子是一类迷人的粒子,具有独特而有趣的特性:它们是自己的反粒子,意大利物理学家埃托雷-马约拉纳(Ettore Majorana)于 1937 年首次提出了这一理论。近几十年来,凝聚态物理学的研究从理论上表明,在拓扑超导体等某些奇异的物质状态中,马约拉纳费米子对可以作为束缚态出现在缺陷或界面处,被称为马约拉纳零模(MZMs)。它们的行为类似于非局域任子,可用作去相干保护的 qbits。在基塔耶夫(Kitaev,2001 年)的开创性工作之后,人们根据基塔耶夫链的概念开发出了实现 MZMs 的一维人工装置。 由于还没有确切的证据被研究界广泛接受,人们对架构和装置进行了改进,并设计出了不同的平台,这些平台可以说是这个快速发展的生动生态系统中的 "DNA"。在此,我们将对这些 "DNA "进行排序,并展望拓扑量子计算的前景。
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引用次数: 0
Thermodynamic stability and vibrational properties of multi-alkali antimonides 多碱锑化物的热力学稳定性和振动特性
Pub Date : 2024-06-11 DOI: 10.1088/2515-7639/ad510b
Julia Santana-Andreo, Holger-Dietrich Saßnick, Caterina Cocchi
Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials such as alkali-based semiconductors. To unleash their potential, a detailed characterization and prediction of their fundamental properties is essential. In this work, we employ density functional theory combined with machine learning techniques integrated into the hiphive package to probe the thermodynamic stability of various alkali antimonide crystals, emphasizing the role of the approximations taken for the exchange-correlation potential. Our results reveal that the SCAN functional offers an optimal trade-off between accuracy and computational costs to describe the vibrational properties of these materials. Furthermore, it is found that systems with a higher concentration of Cs atoms exhibit enhanced anharmonicities, which are accurately predicted and characterized with the employed methodology.
在产生超亮电子束方面取得的现代进步开启了基于同步辐射的前所未有的实验进展。目前的挑战在于如何利用新型光电阴极材料(如碱基半导体)提高电子源的质量。要释放这些材料的潜力,必须对其基本特性进行详细的表征和预测。在这项工作中,我们采用了密度泛函理论,并将机器学习技术集成到 hiphive 软件包中,以探测各种碱锑晶体的热力学稳定性,同时强调了交换相关势近似值的作用。我们的研究结果表明,SCAN 函数在描述这些材料的振动特性时,在准确性和计算成本之间实现了最佳权衡。此外,我们还发现,铯原子浓度较高的系统会表现出更强的非谐波性,而所采用的方法可以准确预测和描述这些非谐波性。
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引用次数: 0
Two-step ALD process for non-oxide ceramic deposition: the example of boron nitride 用于非氧化物陶瓷沉积的两步式 ALD 工艺:氮化硼实例
Pub Date : 2024-06-10 DOI: 10.1088/2515-7639/ad561e
Ali Hossain, Thomas Souvignet, Neil Richard Innis, Wenjun Hao, Olivier Boisron, Ileana Florea, Peng Xiao, M. Sledzinska, Catherine Journet, C. Marichy
Atomic layer deposition (ALD) based on polymer-derived ceramics (PDCs) chemistry is used for the fabrication of boron nitride thin films from reaction between trichloroborazine and hexamethyldisilazane. The transposition of the PDCs route to ALD is highly appealing for depositing ceramics, especially non-oxide ones, as it offers various molecular precursors. From a two-step approach composed of an ALD process forming a so-called preceramic film and its subsequent ceramization, conformal and homogenous BN layers are successfully synthesized on various inorganic substrates. In the first stage, smooth polyborazine coatings are obtained at a temperature as low as 90 °C. The saturation and self-limitation of the ALD gas-surface reactions are verified. Intriguingly, three ALD windows seem to exist and are attributed to change in ligand exchange. After the ceramization stage using a heat treatment, conformal near-stoichiometric BN layers are obtained. Their structure in terms of crystallinity can be adjusted from amorphous to well-crystalline sp² phase by controlling the treatment temperature. In particular, a crystallization onset occurs at 1000 °C and well defined sp² crystalline planes oriented parallel to the surface are noted after ceramization at 1350°C. Finally, side-modification of the substrate surface induced by the thermal treatment appears to impact on the final BN topography and defect generation.
基于聚合物衍生陶瓷(PDCs)化学的原子层沉积(ALD)技术可用于制造由三氯硼嗪和六甲基二硅氮烷反应生成的氮化硼薄膜。将 PDCs 路线移植到 ALD 非常适合沉积陶瓷,尤其是非氧化物陶瓷,因为它提供了各种分子前体。通过 ALD 工艺形成所谓的预陶瓷膜和随后的陶瓷化两步法,在各种无机基底上成功合成了保形和均匀的 BN 层。在第一阶段,可在低至 90 °C 的温度下获得光滑的聚硼嗪涂层。验证了 ALD 气体-表面反应的饱和性和自限性。有趣的是,似乎存在三个 ALD 窗口,这归因于配体交换的变化。在使用热处理进行陶瓷化阶段后,获得了保形的近全度 BN 层。通过控制处理温度,它们的结晶度结构可从无定形调整为结晶良好的 sp² 相。特别是在 1000°C 时开始结晶,1350°C 陶瓷化后,可观察到与表面平行的清晰的 sp² 晶面。最后,热处理引起的基底表面侧改性似乎会对最终的 BN 形貌和缺陷生成产生影响。
{"title":"Two-step ALD process for non-oxide ceramic deposition: the example of boron nitride","authors":"Ali Hossain, Thomas Souvignet, Neil Richard Innis, Wenjun Hao, Olivier Boisron, Ileana Florea, Peng Xiao, M. Sledzinska, Catherine Journet, C. Marichy","doi":"10.1088/2515-7639/ad561e","DOIUrl":"https://doi.org/10.1088/2515-7639/ad561e","url":null,"abstract":"\u0000 Atomic layer deposition (ALD) based on polymer-derived ceramics (PDCs) chemistry is used for the fabrication of boron nitride thin films from reaction between trichloroborazine and hexamethyldisilazane. The transposition of the PDCs route to ALD is highly appealing for depositing ceramics, especially non-oxide ones, as it offers various molecular precursors. From a two-step approach composed of an ALD process forming a so-called preceramic film and its subsequent ceramization, conformal and homogenous BN layers are successfully synthesized on various inorganic substrates. In the first stage, smooth polyborazine coatings are obtained at a temperature as low as 90 °C. The saturation and self-limitation of the ALD gas-surface reactions are verified. Intriguingly, three ALD windows seem to exist and are attributed to change in ligand exchange. After the ceramization stage using a heat treatment, conformal near-stoichiometric BN layers are obtained. Their structure in terms of crystallinity can be adjusted from amorphous to well-crystalline sp² phase by controlling the treatment temperature. In particular, a crystallization onset occurs at 1000 °C and well defined sp² crystalline planes oriented parallel to the surface are noted after ceramization at 1350°C. Finally, side-modification of the substrate surface induced by the thermal treatment appears to impact on the final BN topography and defect generation.","PeriodicalId":501825,"journal":{"name":"Journal of Physics: Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141362417","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Inducing ferroptosis via nanomaterials: a novel and effective route in cancer therapy 通过纳米材料诱导铁变态反应:癌症治疗的有效新途径
Pub Date : 2024-05-17 DOI: 10.1088/2515-7639/ad4d1e
M. Ensoy, İlayda Öztürk, D. Cansaran-Duman, Açelya Yilmazer
The use of nanomaterials for cancer ferroptosis presents a promising avenue for research and clinical applications. The unique properties of nanomaterials, such as their small size, large surface area, and ability to be engineered for specific tasks, make them ideal candidates for ferroptosis inducing cancer therapies. Ferroptosis is a new type of cell death mechanism that is distinct from apoptosis and necrosis. It has been shown to be critical in the treatment of various tumors. The ferroptotic mechanism has been mainly linked with the regulation of iron, amino acid, glutathione, and lipid metabolism of cells. The relationship between ferroptosis mechanisms and cancer nanomedicine has attracted considerable interest in recent years. It has been reported that the combination of nanomedicine and ferroptosis can achieve high therapeutic efficacy for the treatment of different cancer types. This review will provide an overview of recent work in ferroptosis-related cancer nanomedicine. First, general information is given about the definition of ferroptosis and its differences from other cell death mechanisms. Later, studies exploring the role of ferroptosis in the cancer nanomedicine field are discussed in detail. Specific focus has been given to the use of combinatorial treatment strategies which combine ferroptosis with chemodynamic therapy, photodynamic therapy, photothermal therapy, immunotherapy and sonodynamic therapy. Considering the fact that ferroptosis inducing nanoparticles have already been introduced into clinical studies, nanoscientists can further accelerate this clinical translation as they tailor the physicochemical characteristics of nanomaterials. This review provides enlightening information for all researchers interested in the molecular characterization and relationship between ferroptosis and cancer-directed nanoparticles.
利用纳米材料诱导癌症铁变态反应为研究和临床应用提供了一条前景广阔的途径。纳米材料的独特性能,如体积小、比表面积大、可针对特定任务进行设计等,使其成为诱导癌症铁突变疗法的理想候选材料。铁突变是一种新型的细胞死亡机制,有别于细胞凋亡和坏死。它已被证明在治疗各种肿瘤中至关重要。铁凋亡机制主要与细胞的铁、氨基酸、谷胱甘肽和脂质代谢调节有关。近年来,铁突变机制与癌症纳米药物之间的关系引起了人们的极大兴趣。据报道,纳米药物与铁突变的结合可在治疗不同类型的癌症方面取得很高的疗效。本综述将概述近年来与铁突变相关的癌症纳米医学研究工作。首先,概述了铁凋亡的定义及其与其他细胞死亡机制的区别。随后,将详细讨论在癌症纳米医学领域探索铁突变作用的研究。其中特别强调了组合治疗策略的使用,这些策略将铁突变与化学动力疗法、光动力疗法、光热疗法、免疫疗法和声动力疗法相结合。考虑到诱导铁细胞减少症的纳米粒子已被引入临床研究,纳米科学家可以通过调整纳米材料的理化特性进一步加快临床转化。这篇综述为所有对铁变态反应与癌症导向纳米粒子之间的分子特征和关系感兴趣的研究人员提供了启发性信息。
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引用次数: 0
Emerging functions of two-dimensional materials in memristive neurons 二维材料在记忆神经元中的新功能
Pub Date : 2024-05-16 DOI: 10.1088/2515-7639/ad467b
Yuwan Hong, Yanming Liu, Ruonan Li, He Tian
Neuromorphic computing (NC), considered as a promising candidate for future computer architecture, can facilitate more biomimetic intelligence while reducing energy consumption. Neuron is one of the critical building blocks of NC systems. Researchers have been engaged in promoting neuron devices with better electrical properties and more biomimetic functions. Two-dimensional (2D) materials, with ultrathin layers, diverse band structures, featuring excellent electronic properties and various sensing abilities, are promised to realize these requirements. Here, the progress of artificial neurons brought by 2D materials is reviewed, from the perspective of electrical performance of neuron devices, from stability, tunability to power consumption and on/off ratio. Rose up to system-level applications, algorithms and hardware implementation of spiking neural network, stochastic neural network and artificial perception system based on 2D materials are reviewed. 2D materials not only facilitate the realization of NC systems but also increase the integration density. Finally, current challenges and perspectives on developing 2D material-based neurons and NC systems are systematically analyzed, from the bottom 2D materials fabrication to novel neural devices, more brain-like computational algorithms and systems.
神经形态计算(NC)被认为是未来计算机架构的一个有前途的候选方案,它可以促进更多的仿生智能,同时降低能耗。神经元是数控系统的关键构件之一。研究人员一直致力于促进神经元器件具有更好的电气特性和更多的仿生功能。二维(2D)材料具有超薄层、多种带状结构、优异的电子特性和各种传感能力,有望实现这些要求。在此,我们将从神经元器件的电性能角度,从稳定性、可调性到功耗和开关比,回顾二维材料在人工神经元方面取得的进展。从系统级应用上升到基于二维材料的尖峰神经网络、随机神经网络和人工感知系统的算法和硬件实现。二维材料不仅有助于实现数控系统,还能提高集成密度。最后,系统分析了当前开发基于二维材料的神经元和数控系统所面临的挑战和前景,从最底层的二维材料制造到新型神经设备、更类似大脑的计算算法和系统。
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引用次数: 0
Exploring Dielectric Properties in Atomistic Models of Amorphous Boron Nitride 探索非晶氮化硼原子模型的介电性能
Pub Date : 2024-05-15 DOI: 10.1088/2515-7639/ad4c06
Thomas Galvani, Ali K Hamze, Laura Caputo, Onurcan Kaya, Simon Dubois, Luigi Colombo, Viet-Hung Nguyen, Yongwoo Shin, Hyeon-Jin Shin, Jean-Christophe Charlier, Stephan Roche
We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about 100 atoms in the periodic cell) sample sizes to explore the emergence of mid-gap states and its correlation with structural features. Next, by using a simplified tight-binding electronic model, we analyse the dielectric functions for complex three dimensional models (containing about 10.000 atoms) embedding varying concentrations of sp1, sp2 and sp3 bonds between B and N atoms. Within the limits of these methodologies, the resulting value of the zero-frequency dielectric constant is shown to be influenced by the population density of such mid-gap states and their localization characteristics. We observe nontrivial correlations between the structure-induced electronic fluctuations and the resulting dielectric constant values. Our findings are however just a first step in the quest of accessing fully accurate dielectric properties of as-grown amorphous BN of relevance for interconnect technologies and beyond.
我们报告了利用机器学习生成的原子间势对无定形氮化硼模型的介电性能进行的理论研究。我们首先在小样本量(周期单元中约有 100 个原子)上进行了第一原理模拟,以探索中隙态的出现及其与结构特征的相关性。接下来,通过使用简化的紧密结合电子模型,我们分析了嵌入 B 原子和 N 原子间不同浓度 sp1、sp2 和 sp3 键的复杂三维模型(包含约 10,000 个原子)的介电常数。结果表明,在这些方法的限制范围内,零频介电常数的结果值会受到这种中隙态的群体密度及其定位特性的影响。我们观察到结构诱导的电子波动与所产生的介电常数值之间存在非对称的相关性。然而,我们的发现仅仅是获得与互连技术及其他技术相关的非晶 BN 的完全准确介电特性的第一步。
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引用次数: 0
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Journal of Physics: Materials
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