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First-principles investigations on the magnetic property in tripotassium doped picene
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10.1063/1.4795849
/content/aip/journal/jap/113/17/10.1063/1.4795849
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/17/10.1063/1.4795849

Figures

Image of FIG. 1.
FIG. 1.

The optimized crystal structures of tripotassium doped picene with the volumes of (a) , (b) , and (c) .

Image of FIG. 2.
FIG. 2.

The 3D view of spin density at AFM-2 ground state for with the . The iso-value level is selected as 0.002 e/Å. The different color area represents the difference of spin directions. (a) and (b) correspond to LDA and GGA results, respectively.

Image of FIG. 3.
FIG. 3.

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.

Tables

Generic image for table
Table I.

Crystal lattice parameters are summarized.

Generic image for table
Table II.

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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/content/aip/journal/jap/113/17/10.1063/1.4795849
2013-03-21
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles investigations on the magnetic property in tripotassium doped picene
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/17/10.1063/1.4795849
10.1063/1.4795849
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