Articles with "abinitio simulation" as a keyword



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Abinitio simulation of the structure and transport properties of zirconium and ferromagnetic cobalt contacts on the two-dimensional semiconductor WS2

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Published in 2019 at "Physical Review B"

DOI: 10.1103/physrevb.99.035418

Abstract: Using density-functional theory calculations, the atomic and electronic structure of single-layer WS_2 attached to Zr and Co contacts are determined. Both metals form stable interfaces that are promising as contacts for injection of n-type carriers… read more here.

Keywords: transport properties; abinitio simulation; structure transport; transport ... See more keywords