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The optimized crystal structures of tripotassium doped picene with the volumes of (a) , (b) , and (c) .
The 3D view of spin density at AFM-2 ground state for with the . The iso-value level is selected as 0.002 e/Å3. The different color area represents the difference of spin directions. (a) and (b) correspond to LDA and GGA results, respectively.
Calculated PDOS of one C atom (marked by arrows in Fig. 1 ) based on GGA. and signs represent spin up and down, respectively. (a) and (b) correspond to and situations, respectively.
Crystal lattice parameters are summarized.
Calculated total energies relative to the energy of ground state in unit of meV/f.u. and the magnetic moment at ground state in unit of are summarized.
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