TY - JOUR
T1 - Induced magnetism in transition metal intercalated graphitic systems
AU - Kaloni, Thaneshwor P.
AU - Schwingenschlögl, Udo
AU - Upadhyay Kahaly, M.
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2011/10/26
Y1 - 2011/10/26
N2 - We investigate the structure, chemical bonding, electronic properties, and magnetic behavior of a three-dimensional graphitic network in aba and aaa stacking with intercalated transition metal atoms (Mn, Fe, Co, Ni, and Cu). Using density functional theory, we find induced spin-polarization of the C atoms both when the graphene sheets are aba stacked (forming graphite) and aaa stacked (resembling bi-layer graphene). The magnetic moment induced by Mn, Fe, and Co turns out to vary from 1.38 μB to 4.10 μB, whereas intercalation of Ni and Cu does not lead to a magnetic state. The selective induction of spin-polarization can be utilized in spintronic and nanoelectronic applications.
AB - We investigate the structure, chemical bonding, electronic properties, and magnetic behavior of a three-dimensional graphitic network in aba and aaa stacking with intercalated transition metal atoms (Mn, Fe, Co, Ni, and Cu). Using density functional theory, we find induced spin-polarization of the C atoms both when the graphene sheets are aba stacked (forming graphite) and aaa stacked (resembling bi-layer graphene). The magnetic moment induced by Mn, Fe, and Co turns out to vary from 1.38 μB to 4.10 μB, whereas intercalation of Ni and Cu does not lead to a magnetic state. The selective induction of spin-polarization can be utilized in spintronic and nanoelectronic applications.
UR - http://hdl.handle.net/10754/315766
UR - http://xlink.rsc.org/?DOI=c1jm13527a
UR - http://www.scopus.com/inward/record.url?scp=81255138293&partnerID=8YFLogxK
U2 - 10.1039/c1jm13527a
DO - 10.1039/c1jm13527a
M3 - Article
SN - 0959-9428
VL - 21
SP - 18681
JO - Journal of Materials Chemistry
JF - Journal of Materials Chemistry
IS - 46
ER -