Results 11 to 20 of about 21,938,013 (329)
Efficient calculation of carrier scattering rates from first principles [PDF]
Nature Communications, 2020 The electronic transport behaviour of materials determines their suitability for technological applications. We develop a computationally efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first ...
A. Ganose +5 more
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Study on Corrosion and Wear Behavior Mechanism of Reactor Material in Metastannic Acid Synthesis
Metals, 2022 AISI 316L, Ti2, and Zr1 are widely used in the selection of reaction still material, however, there is corrosion wear behavior in the use process. In this paper, the adsorption behavior of oxygen in Fe, Ti, and Zr is studied by the first principles ...
Wengao Zhang +6 more
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Crystals, 2021 In present work, the effects of alloying elements X (X = Zn, Zr and Ag) doping on the phase stability, elastic properties, anisotropy and Debye temperature of Al3Li were studied by the first-principles method. Results showed that pure and doped Al3Li can
Jinzhong Tian +3 more
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Defect tolerance in halide perovskites: A first-principles perspective
Journal of Applied Physics, 2022 In recent years, the impressive photovoltaic performance of halide perovskites has been commonly attributed to their defect tolerance. This attribution is seemingly intuitive and has been widely promoted in the field, though it has not been rigorously ...
Xie Zhang +3 more
semanticscholar +1 more source
Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles [PDF]
, 2020 Chemical vapor deposition has been most recently employed to fabricate centimeter-scale high-quality single-layer MoSi2N4 (Science; 2020;369; 670).
B. Mortazavi +5 more
semanticscholar +1 more source
Perspectives on the integration between first-principles and data-driven modeling
Computers and Chemical Engineering, 2022 ,
William Bradley +7 more
semanticscholar +1 more source
Electronic and geometric stability of double titanium-doped silicon clusters
Materials Research Express, 2020 We performed the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations to investigate the atomic and electronic properties of a series of Ti _2 Si _n (n = 3 = –24) clusters.
Bingwen Zhang +3 more
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Theophrastus on the First Principles [PDF]
SCHOLE, 2016 Cicero (De natura deorum 1.13.35), Clement of Alexandria (Protrepticus 5.58) as well as Proclus (In Timaeus 35А) inform us that Theophrastus [372–287 BCE] inclined to identify the god and the sky (the stars are animated therefore divine). In the paper we
Eugene Afonasin
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First Principles Study on Li-doped and Li,O-codoped AlN
Medžiagotyra, 2019 This paper focuses on the detailed investigation of the structural and electronic properties of wurtzite AlN crystals doped by Li with and without oxygen with the first principles calculation.
Honglei WU +5 more
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Condensed Matter Physics, 2020 We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data, and its ...
B.G. del Rio +4 more
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