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Ab initio investigation of magnetism in Cr-doped diamond-like carbon

✍ Scribed by Matej Komelj

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
174 KB
Volume
248
Category
Article
ISSN
0370-1972

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✦ Synopsis

Abstract

We constructed supercells for modeling diamond‐like carbon (DLC) structures and doped them with Cr atoms in order to investigate the presence of magnetism, which was recently observed experimentally. The total energies for the magnetic and non‐magnetic (NM) states were calculated ab initio within the framework of the density‐functional theory (DFT). We found that an external strain is required for the ferromagnetic state to be energetically the most favorable.

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