Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes by Lili Liu, Shimou Chen

“…The geometries and electronic properties of divacancies with two kinds of structures were investigated by the first-principles (U) B3LYP/STO-3G and self-consistent-charge density-functional tight-binding (SCC-DFTB) method. …”
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A DFT survey of CH4 storage and separation from CH4 /X (X = H2, CO2, N2, CF4, he, ne, and Ar) gas mixtures on Ti/Sc decorated B40 fullerene by P. Mousavian, M.D. Esrafili

“…In the current study, first-principles calculations are used to determine the stability of B40 fullerene decorated with Sc or Ti atoms and its applications in storing and separating CH4 from gas mixtures. …”
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Electronic Structure and Optical Properties of GaAs1-xBix Alloy by Xindong You, Renjie Zhou

“…A first-principles study has been performed to investigate the structural and electronic properties of the GaAs1-xBix system. …”
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From de Sitter to de Sitter: Decaying Vacuum Models as a Possible Solution to the Main Cosmological Problems by G. J. M. Zilioti, R. C. Santos, J. A. S. Lima

“…It is also argued that even the cosmological constant problem becomes less severe provided that the characteristic scales of the two limiting de Sitter manifolds are predicted from first principles.…”
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Machine learning configuration-dependent friction tensors in Langevin heatbaths by Matthias Sachs, Wojciech G Stark, Reinhard J Maurer, Christoph Ortner

“…We demonstrate the capabilities of the model approach by fitting a model of configuration-dependent tensorial electronic friction calculated from first principles that arises during reactive molecular dynamics at metal surfaces.…”
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Formation, Energetics, and Electronic Properties of Graphene Monolayer and Bilayer Doped with Heteroatoms by Yoshitaka Fujimoto

“…We here review the recent work of boron and nitrogen doping effects into graphene monolayer as well as bilayer on the basis of the first-principles electronic structure calculations in the framework of the density-functional theory. …”
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The Synthetic Effects of Iron with Sulfur and Fluorine on Photoabsorption and Photocatalytic Performance in Codoped by Xiaohua Li, Jibao Lu, Ying Dai, Meng Guo, Baibiao Huang

“…The structural and electronic properties of iron-fluorine (Fe-F) and iron-sulfur (Fe-S) codoped anatase TiO2 are investigated by first-principles based on density functional theory. Our results show that the formation energy of codoped system is lower than that of single-element doping, which indicates the synergic effect of codoping on the stability of the structure. …”
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Revisiting the Zinc-Blende/Wurtzite Heterocrystalline Structure in CdS by Zhaohui Zhou, Mingtao Li, Po Wu, Liejin Guo

“…The band offset at CdS zinc-blende (ZB)/wurtzite (WZ) heterocrystalline interface was revisited using the first principles calculations with the local density approximation (LDA), generalized gradient approximation (GGA), and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. …”
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Magnetic Properties of Well-Aligned ZnO Nanorod Arrays Grown by a Simple Hydrothermal Reaction by Jiangni Yun, Rui Qu, Zhiyong Zhang, Jun Li

“…The PL results suggested that the possible defect in the as-prepared ZnO nanorod arrays might be VZn, Oi, or OZn. The first-principles calculations reveal that the room temperature ferromagnetism may result from the VZn defects present in the ZnO nanorod and the hybridization of the Zn 3d states with O 2p states is responsible for the half-metallic ferromagnetism in ZnO nanorod.…”
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Hydrothermal Synthesis of Pt-, Fe-, and Zn-doped SnO2 Nanospheres and Carbon Monoxide Sensing Properties by Weigen Chen, Qu Zhou, Shudi Peng

“…In addition, a theoretical study based on the first principles calculation was conducted. All results demonstrate the potential of Pt dopant for improving the gas sensing properties of SnO2-based sensors to carbon monoxide.…”
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Analytical Prediction of Hole Diameter in Thin Plates Due to Hypervelocity Impact of Spherical Projectiles by William H. Jolly, William P. Schonberg

“…A first-principles-based model is presented for calculating the hole diameter resulting from the normal hypervelocity impact of a spherical aluminum projectile on a thin aluminum plate. …”
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Analogous Atomic and Electronic Properties between VN and VNCB Defects in Hexagonal Boron Nitride by Chang-Youn Moon, Kee-Suk Hong, Yong-Sung Kim

“…We investigate defect properties in hexagonal boron nitride (hBN) which is attracting much attention as a single photon emitter. Using first-principles calculations, we find that nitrogen-vacancy defect VN has a lower energy structure in C1h symmetry in 1− charge state than the previously known D3h symmetry structure. …”
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Debris Cloud Material Characterization for Hypervelocity Impacts of Single- and Multimaterial Projectiles on Thin Target Plates by William P. Schonberg

“…This article presents a first-principles based method to calculate: the amount of material in a debris cloud created by a perforating hypervelocity impact that is solid, molten, and vaporous; the debris cloud leading edge, trailing edge, center-of-mass, and expansion velocities; and the angular spread of the debris cloud material. …”
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Elastic Properties and the Band Gap of AlNxP1-x Semiconductor Alloy: A Comparative Study of Various Ab Initio Approaches by M. P. Polak, M. J. Winiarski, K. Wittek, P. Scharoch

“…Structural and elastic properties of AlNxP1-x, a novel semiconductor alloy, are studied from the first principles in both zinc-blende and wurtzite structures. …”
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Half-Metallic Ferromagnetism in Chalcopyrite (AlGaMn)P2 Alloys by Byung-Sub Kang, Kwang-Pyo Chae, Haeng-Ki Lee

“…We studied the electronic and magnetic properties of (Al1−yMny)GaP2 (Ga-rich) and Al(Ga1−yMny)P2 (Al-rich) with y = 0.03125, 0.0625, 0.09375, and 0.125 by using the first-principles calculations. The ferromagnetic Mn-doped AlGaP2 chalcopyrite is the most energetically favorable one. …”
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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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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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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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