Polyimide electrode materials for Li-ion batteries via dispersion-corrected density functional theory
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.01.029
Abstract: Abstract Compared with organic electrode materials that are used for lithium ion batteries that are constructed using small organic molecules, polymer electrode materials have a better cycling stability, which may be due to their stable… read more here.
Keywords: electrode materials; dispersion corrected; ion batteries; electrode ... See more keywords
Ferroelectric fatigue in layered perovskites from self-energy corrected density functional theory
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DOI: 10.1039/c7ra01650f
Abstract: We employed self-energy corrected density functional theory (GGA-1/2) to investigate the band alignment between platinum and the layered perovskite Aurivillius ferroelectrics SrBi2Ta2O9 (SBT), Bi4Ti3O12 (BIT), and La-substituted BIT (BLT). The original GGA-1/2 method was found… read more here.
Keywords: density functional; bit; self energy; energy corrected ... See more keywords