Study on the Electronic Structures and Optical Properties in Four Directions of Si-NWs Modified by Oxygen Atoms by Xue-Ke Wu, Song Zhang, Yan-Lin Tang

“…In this work, the first-principles study based on density functional theory was applied to investigate the geometries, electronic structures, and optical properties in four directions of the Si-NWs surface, which are modified by oxygen atoms. …”
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Research on the influence of g-C3N4 microstructure changes on the efficiency of visible light photocatalytic degradation by Hong Tu, Bihong Tian, Zhichao Zhao, Renjiang Guo, Ya Wang, Shunhong Chen, Jian Wu

“…In this study, we combined first-principles calculations and the structure-function relationship to predict a high-performance catalyst. …”
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Efficient data-driven predictive control of nonlinear systems: A review and perspectives by Xiaojie Li, Mingxue Yan, Xuewen Zhang, Minghao Han, Adrian Wing-Keung Law, Xunyuan Yin

“…However, the growing complexity and nonlinearity of modern industrial systems present significant challenges for both first-principles modeling and real-time implementation of typical non-convex optimization associated with conventional MPC designs based on nonlinear models. …”
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Twist angle-dependent transport properties of twisted bilayer graphene by Jin Hong Kim, Seoung-Hun Kang, Duhee Yoon, Hakseong Kim, Jin-Soo Kim, Mohd Musaib Haidari, Dong Jin Jang, Jin-Yong Ko, Young-Woo Son, Bae Ho Park, Jin Sik Choi

“…In addition, we demonstrated that the doping states and work functions were weakly dependent on the twist angles, as confirmed by additional first-principles calculations. This study provides valuable insights into the transport properties of tBLG and its potential for practical applications in the emerging field of twistronics.…”
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Flat-band enhanced antiferromagnetic fluctuations and superconductivity in pressurized CsCr3Sb5 by Siqi Wu, Chenchao Xu, Xiaoqun Wang, Hai-Qing Lin, Chao Cao, Guang-Han Cao

“…Abstract The spin dynamics and electronic orders of the kagome system at different filling levels stand as an intriguing subject in condensed matter physics. By first-principles calculations and random phase approximation analyses, we investigate the spin fluctuations and superconducting instabilities in kagome phase of CsCr3Sb5 under high pressure. …”
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Understanding the microscopic origin of the magnetic interactions in CoNb2O6 by Amanda A. Konieczna, David A. S. Kaib, Stephen M. Winter, Roser Valentí

“…Abstract Motivated by the on-going discussion on the nature of magnetism in the quantum Ising chain CoNb2O6, we present a first-principles-based analysis of its exchange interactions with additional modeling, addressing drawbacks of a purely density functional theory ansatz. …”
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Construction of Nanomaterials and the Role of Rutin in the Treatment of Cerebral Hemorrhage by Xin Li, Zhenzhong Gao

“…A simple analysis of cerebral hemorrhage then gives the nanomaterials the first-principles algorithm. Practical application of nanomaterials is a class of nanomaterials, which have many strange chemical characteristics such as special light, electric, magnetic, thermal, mechanical, mechanical physical, and chemical characteristics. …”
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Modulation Electronic Properties of Silicane/SnSe2 Van der Waals Heterostructures Using External Force and Electric Field by Gang Xu, Yelu He

“…This has led to a significant amount of fundamental research being produced, from which novel optoelectronic applications have been established. By using first principles, we analyze the electronic structure of silicane/SnSe2 vdWhs in the response to an externally applied electric field and a normal strain. …”
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The properties of fluorine-doped graphene-based intermediate band solar cell materials by Lingyun Sun

“…The impact of carbon atom concentration to the band structure of intermediate band material which made of one fluorine atom doped graphene are researched by first-principles calculations. After geometry optimization, the fluorine atom protruded from the graphene plane gone through a deformation of Jahn-Teller. …”
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Effects of CdS Buffer Layers on Photoluminescence Properties of Cu2ZnSnS4 Solar Cells by A. Le Donne, S. Marchionna, P. Garattini, R. A. Mereu, M. Acciarri, S. Binetti

“…Broad bands at 1.075 eV and 0.85 eV were detected for the first time under below bandgap excitation of the as-grown CZTS samples at low temperature, which were explained in terms of radiative transitions involving point defect-related levels determined in the literature by first-principles calculations. The emissions observed in the as-grown samples were monitored by both above and below bandgap excitations also in standard CZTS solar cells produced on the same layers. …”
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Nonlinear memristive computational spectrometer by Xin Li, Jie Wang, Feilong Yu, Jin Chen, Xiaoshuang Chen, Wei Lu, Guanhai Li

“…The critical role of Pd ion migration is thoroughly supported by first-principles calculations, numerical simulations, and experimental verification, demonstrating its effectiveness in enhancing device performance. …”
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Orbital-order as the driving mechanism for superconductivity in ruthenates by Álvaro Adrián Carrasco Álvarez, Sébastien Petit, Wilfrid Prellier, Manuel Bibes, Julien Varignon

“…Here, with parameter-free first-principles calculations, we reveal that superconductivity in A2RuO4 (A = Sr, Ca) emerges due to an electron-phonon mechanism associated with the proximity of an orbital and bond-ordered phase. …”
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Intervalence plasmons in boron-doped diamond by Souvik Bhattacharya, Jonathan Boyd, Sven Reichardt, Valentin Allard, Amir Hossein Talebi, Nicolò Maccaferri, Olga Shenderova, Aude L. Lereu, Ludger Wirtz, Giuseppe Strangi, R. Mohan Sankaran

“…The measured spectra are subsequently reproduced by first-principles calculations based on the contribution of intervalence band transitions to the dielectric function. …”
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Data analysis-based framework for the design and assessment of chemical process plants: a case study in amine gas-treating systems by Rahul Gupta, Gladys Navas, Daniela Galatro

“…This work presents a process-integrity assessment framework to chemical process design that combines first principles, heuristics, vendor specifications, standards/codes, data analysis, and machine learning modelling, hypothesized as an efficient route for optimal process design. …”
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Linear Bending Wave Propagation in Laminar and Turbulent Disks by Callum W. Fairbairn

“…We clearly elucidate the theory from first principles, wherein the general Fourier–Hermite formalism can be simplified to a reduced framework which extends previous results toward locally isothermal disks. …”
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Rotation symmetry mismatch and interlayer hybridization in MoS2-black phosphorus van der Waals heterostructures by Zailan Zhang, Alberto Zobelli, Chaofeng Gao, Yingchun Cheng, Jiuxiang Zhang, Jonathan Caillaux, Lipeng Qiu, Songlin Li, Mattia Cattelan, Viktor Kandyba, Alexei Barinov, Mustapha Zaghrioui, Azzedine Bendounan, Jean-Pascal Rueff, Weiyan Qi, Luca Perfetti, Evangelos Papalazarou, Marino Marsi, Zhesheng Chen

“…Unfolded band structures obtained from first principles simulations precisely describe these multiple effects – all independent of the twist angle – and demonstrates that they arise from strong band hybridization between Mo $${d}_{{z}^{2}}$$ d z 2 and P $${p}_{x}$$ p x orbitals. …”
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Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations by Mingfeng Liu, Jiantao Wang, Junwei Hu, Peitao Liu, Haiyang Niu, Xuexi Yan, Jiangxu Li, Haile Yan, Bo Yang, Yan Sun, Chunlin Chen, Georg Kresse, Liang Zuo, Xing-Qiu Chen

“…This is enabled by developing an efficient machine learning potential with near first-principles accuracy through an on-the-fly active learning method and an advanced sampling technique. …”
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Enhancing thermoelectric properties of ScN films through twin domains by J. More-Chevalier, U.D. Wdowik, J. Martan, T. Baba, S. Cichoň, P. Levinský, D. Legut, E. de Prado, P. Hruška, J. Pokorný, J. Bulíř, C. Beltrami, T. Mori, M. Novotný, I. Gregora, L. Fekete, L. Volfová, J. Lančok

“…The results of our experiments are confronted with those following from the first-principles studies. We find that the ScN/MgO(001) layers with twin-domain structure reveal enhanced thermoelectric properties at elevated temperature as compared to those measured for almost defect- and domain-free layers, namely, enlarged Seebeck coefficient by about 30% and over two and a half times increased figure of merit at 800 K. …”
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Optical detection of bond-dependent and frustrated spin in the two-dimensional cobalt-based honeycomb antiferromagnet Cu3Co2SbO6 by Baekjune Kang, Uksam Choi, Taek Sun Jung, Seunghyeon Noh, Gye-Hyeon Kim, Uihyeon Seo, Miju Park, Jin-Hyun Choi, Min Jae Kim, GwangCheol Ji, Sehwan Song, Hyesung Jo, Seokjo Hong, Nguyen Xuan Duong, Subhasis Samanta, Heung-Sik Kim, Tae Heon Kim, Yongsoo Yang, Sungkyun Park, Jong Mok Ok, Jung-Woo Yoo, Jae Hoon Kim, Changhee Sohn

“…Here, we propose Cu3Co2SbO6 heterostructures as an intriguing candidate, wherein bond-dependent and frustrated spins interact with optical excitons. First-principles spin Hamiltonian calculations and in-plane anisotropic critical fields suggest strong frustration and dominant Kitaev exchange interactions. …”
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Lattice defect engineering advances n-type PbSe thermoelectrics by Qian Deng, Xiao-Lei Shi, Meng Li, Xiaobo Tan, Ruiheng Li, Chen Wang, Yue Chen, Hongliang Dong, Ran Ang, Zhi-Gang Chen

“…Detailed micro/nanostructural characterizations and first-principles calculations demonstrate that Cu-induced interstitial defects and nanoprecipitates simultaneously optimize electron and phonon transport properties. …”
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