Results 11 to 20 of about 21,812,597 (319)
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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Advances in Materials, 2021 Density functional theory calculations are robust tools to explore the mechanical properties of pristine structures at their ground state but become exceedingly expensive for large systems at finite temperatures.
B. Mortazavi +5 more
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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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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
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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
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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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Bateman gradients from first principles
Nature Communications, 2022 In 1948, Bateman asserted that sexual selection is driven by the sex difference in gamete numbers. Lehtonen presents mathematical models broadly validating this controversial claim, while pointing out selection can be reversed under some conditions.
Jussi Lehtonen
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Perspectives on the integration between first-principles and data-driven modeling
Computers and Chemical Engineering, 2022 ,
William Bradley +7 more
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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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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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