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Electronic and magnetic structure of bulk cobalt: The , , and -phases from density functional theory calculations
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10.1063/1.3458691
/content/aip/journal/jcp/133/2/10.1063/1.3458691
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/2/10.1063/1.3458691

Figures

Image of FIG. 1.
FIG. 1.

Sketch view of different bulk cobalt structures: (a) hcp or , (b) fcc or , and (c) (including a detail of the different cobalt position).

Image of FIG. 2.
FIG. 2.

Total (straight line), Co-4s (gray pattern), and Co-3d (dashed pattern) for Density of states calculated using GGA and methods for (a), (b), and (c) phases. Dashed line indicates the Fermi level. All curves are represented for spin up and down contributions

Image of FIG. 3.
FIG. 3.

Schematic representation of the (ELF) for the hcp; fcc and epsilon phases as obtained from GGA (left) and (right).

Tables

Generic image for table
Table I.

Lattice parameter (a), total energy per cobalt atom (E), energy per volume unit , cohesive energy , average atomic spin density , and Fermi energy as predicted by GGA and density functional theory based methods for the hcp, fcc, and Co bulk phases.

Generic image for table
Table II.

Local coordination and nearest-neighbor distances for the two type of Co atoms in -cobalt phase.

Generic image for table
Table III.

Analysis of the atomic spin density for each atom in the structure as predicted from GGA and calculation. The decomposition of the total spin density in atomic components is obtained by proper projection.

Generic image for table
Table IV.

Analysis of the atomic spin density for each atom in the structure as predicted from GGA and calculation. The decomposition of the total spin density in atomic components is obtained by proper projection.

Generic image for table
Table V.

Analysis of the atomic spin density for each atom in the structure as predicted from GGA and calculation. The decomposition of the total spin density in atomic components is obtained by proper projection.

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/content/aip/journal/jcp/133/2/10.1063/1.3458691
2010-07-08
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic and magnetic structure of bulk cobalt: The α, β, and ε-phases from density functional theory calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/2/10.1063/1.3458691
10.1063/1.3458691
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