Journal of Physics: Materials最新文献

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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
Journal of Physics: Materials Pub Date : 2024-06-30 DOI: 10.1088/2515-7639/ad5abf
A Zafar, V Petkov and A M Milinda Abeykoon
{"title":"Local lattice distortions and electronic phases in perovskite manganite Pr0.5Sr0.5MnO3","authors":"A Zafar, V Petkov and A M Milinda Abeykoon","doi":"10.1088/2515-7639/ad5abf","DOIUrl":"https://doi.org/10.1088/2515-7639/ad5abf","url":null,"abstract":"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.","PeriodicalId":501825,"journal":{"name":"Journal of Physics: Materials","volume":"19 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141502353","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
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
Journal of Physics: Materials Pub Date : 2024-06-19 DOI: 10.1088/2515-7639/ad558b
Fernando Delgado, Mikhail M Otrokov and Andrés Arnau
{"title":"Spin wave excitations in low dimensional systems with large magnetic anisotropy","authors":"Fernando Delgado, Mikhail M Otrokov and Andrés Arnau","doi":"10.1088/2515-7639/ad558b","DOIUrl":"https://doi.org/10.1088/2515-7639/ad558b","url":null,"abstract":"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.","PeriodicalId":501825,"journal":{"name":"Journal of Physics: Materials","volume":"84 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141502356","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
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
Journal of Physics: Materials 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
{"title":"In-sensor neuromorphic computing using perovskites and transition metal dichalcogenides","authors":"Shen-Yi Li, Ji-Tuo Li, Kui Zhou, Yan Yan, Guanglong Ding, Su-Ting Han and Ye Zhou","doi":"10.1088/2515-7639/ad5251","DOIUrl":"https://doi.org/10.1088/2515-7639/ad5251","url":null,"abstract":"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.","PeriodicalId":501825,"journal":{"name":"Journal of Physics: Materials","volume":"144 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141528786","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
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
Journal of Physics: Materials 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
{"title":"2024 roadmap on magnetic microscopy techniques and their applications in materials science","authors":"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","doi":"10.1088/2515-7639/ad31b5","DOIUrl":"https://doi.org/10.1088/2515-7639/ad31b5","url":null,"abstract":"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.","PeriodicalId":501825,"journal":{"name":"Journal of Physics: Materials","volume":"111 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141519729","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
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
Journal of Physics: Materials Pub Date : 2024-06-12 DOI: 10.1088/2515-7639/ad5763
M. Minissale, Paolo Bondavalli, Marcos Sergio Figueira, G. Le Lay
{"title":"Sequencing one-dimensional Majorana Materials for topological quantum computing","authors":"M. Minissale, Paolo Bondavalli, Marcos Sergio Figueira, G. Le Lay","doi":"10.1088/2515-7639/ad5763","DOIUrl":"https://doi.org/10.1088/2515-7639/ad5763","url":null,"abstract":"\u0000 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.","PeriodicalId":501825,"journal":{"name":"Journal of Physics: Materials","volume":"37 18","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141354062","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
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
Journal of Physics: Materials Pub Date : 2024-06-11 DOI: 10.1088/2515-7639/ad510b
Julia Santana-Andreo, Holger-Dietrich Saßnick, Caterina Cocchi
{"title":"Thermodynamic stability and vibrational properties of multi-alkali antimonides","authors":"Julia Santana-Andreo, Holger-Dietrich Saßnick, Caterina Cocchi","doi":"10.1088/2515-7639/ad510b","DOIUrl":"https://doi.org/10.1088/2515-7639/ad510b","url":null,"abstract":"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 <monospace>hiphive</monospace> 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.","PeriodicalId":501825,"journal":{"name":"Journal of Physics: Materials","volume":"19 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141502355","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
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
Journal of Physics: Materials 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
{"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":"118 43","pages":""},"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
Journal of Physics: Materials Pub Date : 2024-05-17 DOI: 10.1088/2515-7639/ad4d1e
M. Ensoy, İlayda Öztürk, D. Cansaran-Duman, Açelya Yilmazer
{"title":"Inducing ferroptosis via nanomaterials: a novel and effective route in cancer therapy","authors":"M. Ensoy, İlayda Öztürk, D. Cansaran-Duman, Açelya Yilmazer","doi":"10.1088/2515-7639/ad4d1e","DOIUrl":"https://doi.org/10.1088/2515-7639/ad4d1e","url":null,"abstract":"\u0000 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.","PeriodicalId":501825,"journal":{"name":"Journal of Physics: Materials","volume":"8 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140963744","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
Emerging functions of two-dimensional materials in memristive neurons 二维材料在记忆神经元中的新功能
Journal of Physics: Materials Pub Date : 2024-05-16 DOI: 10.1088/2515-7639/ad467b
Yuwan Hong, Yanming Liu, Ruonan Li, He Tian
{"title":"Emerging functions of two-dimensional materials in memristive neurons","authors":"Yuwan Hong, Yanming Liu, Ruonan Li, He Tian","doi":"10.1088/2515-7639/ad467b","DOIUrl":"https://doi.org/10.1088/2515-7639/ad467b","url":null,"abstract":"\u0000 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.","PeriodicalId":501825,"journal":{"name":"Journal of Physics: Materials","volume":"22 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140967084","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
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
Journal of Physics: Materials 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
{"title":"Exploring Dielectric Properties in Atomistic Models of Amorphous Boron Nitride","authors":"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","doi":"10.1088/2515-7639/ad4c06","DOIUrl":"https://doi.org/10.1088/2515-7639/ad4c06","url":null,"abstract":"\u0000 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.","PeriodicalId":501825,"journal":{"name":"Journal of Physics: Materials","volume":"88 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140973188","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
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