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Ab initio investigation of magnetism in Cr‐doped diamond‐like carbon
Author(s) -
Komelj Matej
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201147089
Subject(s) - magnetism , ab initio , density functional theory , diamond , ferromagnetism , materials science , doping , condensed matter physics , ab initio quantum chemistry methods , carbon fibers , computational chemistry , chemistry , physics , metallurgy , composite number , organic chemistry , molecule , composite material
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.