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Role of electronic correlation in high-low temperature phase transition of hexagonal nickel sulfide: A comparative density functional theory study with and without correction for on-site Coulomb interaction
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10.1063/1.4811281
/content/aip/journal/jcp/138/24/10.1063/1.4811281
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811281

Figures

Image of FIG. 1.
FIG. 1.

Crystal and spin structure of hexagonal NiS (a), and near-neighbour coordinations of S and Ni atom (b). The Ni and S atoms have been represented by blue (small) and yellow (big) balls in the figure. The unit cell are labeled by gray solid lines while the Ni atoms plane is also shown with the dashed line. In addition, the spin directions of Ni atoms are also labeled by arrows.

Image of FIG. 2.
FIG. 2.

Band gap, magnetic moment, volume, and in hexagonal-NiS as a function of different U-J parameters. Horizontal lines mark the experimental value.

Image of FIG. 3.
FIG. 3.

Volumes energies curves of different magnetic states of hexagonal NiS calculated by PBE (a) and PBE+U (U = 4.5 eV) (b) method. The results of LDA(LDA+U) (not shown) are quite similar to PBE(PBE+U) results.

Image of FIG. 4.
FIG. 4.

The energy bands and density of states for ground state of hexagonal NiS calculated by different methods: LDA (a), PBE (b), LDA+U(U = 4.5 eV) (c), and PBE+U(U = 4.5 eV) (d).

Image of FIG. 5.
FIG. 5.

The projected density of states of hexagonal NiS calculated by PBE (upper) and PBE+U (U = 4.5 eV) (down) method. The results of LDA(LDA+U) (not shown) are similar to PBE(PBE+U) results.

Tables

Generic image for table
Table I.

The magnetic moment of nickel atoms, structural parameters of hexagonal NiS in groundstate is calculated using different methods. The experimental results for antiferromagnetic phase are also listed for comparison.

Generic image for table
Table II.

The calculated elastic properties of NiS by different methods. All results are reported in GPa. The experimental results are also included for comparison.

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/content/aip/journal/jcp/138/24/10.1063/1.4811281
2013-06-24
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Role of electronic correlation in high-low temperature phase transition of hexagonal nickel sulfide: A comparative density functional theory study with and without correction for on-site Coulomb interaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811281
10.1063/1.4811281
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