Topological electronic structure and transport properties of the distorted rutile-type WO2 by Yuto Muramatsu, Daigorou Hirai, Mitsuaki Kawamura, Susumu Minami, Yoshitaka Ikeda, Takahiro Shimada, Keita Kojima, Naoyuki Katayama, Koshi Takenaka

“…Electrical resistivity and Hall effect measurements of high-quality single crystals revealed the transport property characteristics of topological materials; these characteristics included an extremely large magnetoresistance of 13 200% (2 K and 9 T) and a very high carrier mobility of 25 700 cm2 V−1 s−1 (5 K). First-principles calculations revealed Dirac nodal lines (DNLs) near the Fermi energy in the electronic structure when spin–orbit interactions (SOIs) were absent. …”
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Dual-role ion dynamics in ferroionic CuInP2S6: revealing the transition from ferroelectric to ionic switching mechanisms by Xingan Jiang, Xiangping Zhang, Zunyi Deng, Jianming Deng, Xiaolei Wang, Xueyun Wang, Weiyou Yang

“…Here, based on polarization switching analyses and first-principles calculations, this work demonstrates that the Cu ion migration pathways enable the formation of a quadruple-well state, determining the conductive mechanism. …”
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Oxygen Defect-Mediated Magnetism in Fe-C Codoped TiO2 by Zhaorui Zou, Zhongpo Zhou, Haiying Wang, Meng Du

“…The magnetic properties of the C doped and C-Fe codoped TiO2 films fabricated by sol-gel and spin coating have been investigated combining experiments and first-principles calculations. All the samples exhibit the anatase crystal phase and the room temperature ferromagnetism. …”
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Highly sensitive and efficient 1550 nm photodetector for room temperature operation by Rituraj, Zhi Gang Yu, R. M. E. B. Kandegedara, Shanhui Fan, Srini Krishnamurthy

“…We use specifically stacked bilayer hexagonal BAs, with material properties calculated from first principles, on a co-optimized dielectric photonic crystal substrate to simultaneously decrease the dark current by three orders of magnitude at RT and maintain an EQE of >99%. …”
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From density functional theory to machine learning predictive models for electrical properties of spinel oxides by Yuval Elbaz, Maytal Caspary Toroker

“…To this end, a new database was developed from first principles, including band structure and conductivity properties of spinel oxides, and machine learning algorithms were trained on this database to predict electronic conductivity and band gaps based solely on the compositions. …”
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Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations by Hsuan-Chung Wu, Sheng-Hong Li, Syuan-Wei Lin

“…To comprehend the photocatalytic mechanisms of anatase Ti1−𝑥Fe𝑥O2 with various concentrations of Fe, this study performed first principles calculations based on density functional theory with Hubbard U on-site correction to evaluate the crystal structure, impurity formation energy, and electronic structure. …”
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SPACIER: on-demand polymer design with fully automated all-atom classical molecular dynamics integrated into machine learning pipelines by Shun Nanjo, Arifin, Hayato Maeda, Yoshihiro Hayashi, Kan Hatakeyama-Sato, Ryoji Himeno, Teruaki Hayakawa, Ryo Yoshida

“…Abstract Machine learning has rapidly advanced the design and discovery of new materials with targeted applications in various systems. First-principles calculations and other computer experiments have been integrated into material design pipelines to address the lack of experimental data and the limitations of interpolative machine learning predictors. …”
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Generalization of neural network models for complex network dynamics by Vaiva Vasiliauskaite, Nino Antulov-Fantulin

“…Data-driven approximations of differential equations present a promising alternative to traditional methods for uncovering a model of dynamical systems, especially in complex systems that lack explicit first principles. A recently employed machine learning tool for studying dynamics is neural networks, which can be used for solution finding or discovery of differential equations. …”
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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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A Near Room Temperature Curie Temperature in a New Type of Diluted Magnetic Semiconductor (Ba,K)(Zn,Mn)2As2 by Yi Peng, Xiang Li, Luchuan Shi, Guoqiang Zhao, Jun Zhang, Jianfa Zhao, Xiancheng Wang, Bo Gu, Zheng Deng, Yasutomo J. Uemura, Changqing Jin

“…In this work, progress in further experimentally enhancing TC of BZA to 260 K is reported by increasing Mn concentration with parallel K doping, as supported by complementary first‐principles calculations. A sufficient carrier concentration can suppress the short‐range antiferromagnetic interaction of the nearest Mn─Mn pair, which suppresses ferromagnetism in DMS materials. …”
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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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Machine Learning Enabled High‐Throughput Screening of 2D Ultrawide Bandgap Semiconductors for Flexible Resistive Materials by Chi Chen, Hao Wang, Houzhao Wan, Dan Sun

“…Then the generation and the diffusion of anion vacancies, as well as the corresponding electronic properties are investigated by using the first‐principles calculations, and 3 of them are demonstrated as the most promising candidates for the flexible resistive materials. …”
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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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Extracting equations of motion from superconducting circuits by Christian Z. Pratt, Kyle J. Ray, James P. Crutchfield

“…This, though, requires constructing sufficiently complex superconducting circuits that support a suite of useful information processing tasks and storage operations, as well as understanding these circuits' energetics. First-principles circuit design leads to prohibitive algebraic complications when deriving the effective equations of motion—complications that to date have precluded achieving these goals, let alone doing so efficiently. …”
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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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