Akseli Mansikkamäki

Broken-symmetry (BS) approaches are widely employed to evaluate Heisenberg exchange parameters, primarily in combination with DFT calculations. For many magnetic materials, BS-DFT…

physics.chem-ph2018★ 16 cited

Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd $_{2}$ @C $_{78}$ ] $^{- 1}$ and [Gd $_{2}$ @C $_{80}$ ] $^{- 1}$

Akseli Mansikkamäki, Alexey A. Popov, Qingming Deng +2

The magnetic properties and electronic structure of the ground and excited states of two recently characterized endohedral metallo-fullerenes, [Gd $_{2}$ @C $_{78}$ ] $^{-}$ (1) and [Gd$_…

Breakdown of broken-symmetry approach to exchange interaction

Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd2​@C78​]−1 and [Gd2​@C80​]−1

Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd $_{2}$ @C $_{78}$ ] $^{- 1}$ and [Gd $_{2}$ @C $_{80}$ ] $^{- 1}$