3,022 research outputs found
Competition between structural distortion and magnetic moment formation in fullerene C
We investigated the effect of on-site Coulomb interactions on the structural
and magnetic ground state of the fullerene C based on
density-functional-theory calculations within the local density approximation
plus on-site Coulomb corrections (LDA+). The total energies of the high
symmetry () and distorted () structures of C were
calculated for different spin configurations. The ground state configurations
were found to depend on the forms of exchange-correlation potentials and the
on-site Coulomb interaction parameter , reflecting the subtle nature of the
competition between Jahn-Teller distortion and magnetic instability in
fullerene C. While the non-magnetic state of the distorted
structure is robust for small , a magnetic ground state of the undistorted
structure emerges for larger than 4 eV when the LDA
exchange-correlation potential is employed.Comment: 4 figures, 1 tabl
Charge density functional plus calculation of lacunar spinel GaMSe (M = Nb, Mo, Ta, and W)
Charge density functional plus calculations are carried out to examine
the validity of molecular =1/2 and 3/2 state in lacunar spinel
GaMX (M = Nb, Mo, Ta, and W). With LDA (spin-unpolarized local density
approximation), which has recently been suggested as the more desirable
choice than LSDA (local spin density approximation), we examine the band
structure in comparison with the previous prediction based on the
spin-polarized version of functional and with the prototypical
=1/2 material SrIrO. It is found that the previously
suggested =1/2 and 3/2 band characters remain valid still in
LDA calculations while the use of charge-only density causes some minor
differences. Our result provides the further support for the novel molecular
state in this series of materials, which can hopefully motivate
the future exploration toward its verification and the further search for new
functionalities
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