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First principles investigations of Fe, Co, Ni in model honeycomb carbon networks
Language
en
Article de revue
This item was published in
Solid State Sciences. 2019-01, vol. 87, p. 155-162
Elsevier
English Abstract
The behaviors of ferromagnetic transition metals of the first period: Fe, Co and Ni are examined within density functional theory calculations in two dimensional carbon extended networks using model structure LiC6. Around ...Read more >
The behaviors of ferromagnetic transition metals of the first period: Fe, Co and Ni are examined within density functional theory calculations in two dimensional carbon extended networks using model structure LiC6. Around geometry optimized structures, the energy-volume equations of states considering non magnetic and spin polarized configurations established ferromagnetic ground states with magnetizations –reduced with respect to the metals’– of 2 μB for FeC6 and 1 μB for CoC6 while no magnetic solution could be identified for NiC6. In the D6h point group of the P6/mmm space group lm decomposition of the d states results with increasing energy into doublet state E1g with d(x2-y2) and d(xy); singlet state A1g d(z2) and doublet state E2g d(xz) and d(yz) lying on EF and responsible of the onset of magnetic moments. This was mirrored via molecular orbital approach with a construct of Fe embedded between two extended carbon networks thus validating the model structure proposed for TC6 compounds. The 100% polarization in one spin channel allows proposing potential uses in spintronics applications.Read less <
English Keywords
DFT
Transition metals
Carbon honeycomb layers
Magnetism
GGA+U
Molecular orbitals
Origin
Hal imported