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Structural and electronic properties of ZrX2 and HfX2 (X = S and Se) from first principles calculations
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10.1063/1.3594205
/content/aip/journal/jcp/134/20/10.1063/1.3594205
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/20/10.1063/1.3594205

Figures

Image of FIG. 1.
FIG. 1.

The unit cell of 1T-MX2 structure (left) and its Brillouin zone (right).

Image of FIG. 2.
FIG. 2.

Bandstructure diagram of ZrS2 from PBE and GW. The notation for the high symmetry point is illustrated in Fig. 1.

Image of FIG. 3.
FIG. 3.

Band structure diagram of ZrSe2 from GW with and without spin-orbit coupling.

Image of FIG. 4.
FIG. 4.

Density of states of MX2 (M = Zr, Hf, X = S and Se). x-ray PES data for ZrS2 and HfS2 as extracted from Ref. 58 are also shown.

Image of FIG. 5.
FIG. 5.

Band positions of MX2 (M = Zr and Hf, X = S, Se) in the SHE scale as obtained from GW calculations (solid) and the EN model (mesh).

Tables

Generic image for table
Table I.

Optimized structural parameters (the hexagonal lattice constants a and c (Å), the internal coordinate u, and the Zr-X bond length R MX (Å)) of ZrS2 and ZrSe2 by different functionals as compared to available experimental data.

Generic image for table
Table II.

Optimized structural parameters (the hexagonal lattice constants a and c (Å), the internal coordinate u, and the Hf-X bond length R MX (Å)) of HfS2 and HfSe2 by different functionals as compared to available experimental data.

Generic image for table
Table III.

The band gaps of MX2 (M = Zr, Hf, X = S, Se). For each material, the data on the first row are fundamental (indirect) gaps, and the second minimal direct gaps.

Generic image for table
Table IV.

Ionization potentials (in units of eV) of MX2 (M = Zr and Hf, X = S and Se) obtained from the slab model calculations and from the EN model. Atomic ionization potentials and electron affinities (in units of eV) used the EN model, taken from Ref. 61, are also collected in the table.

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/content/aip/journal/jcp/134/20/10.1063/1.3594205
2011-05-26
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural and electronic properties of ZrX2 and HfX2 (X = S and Se) from first principles calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/20/10.1063/1.3594205
10.1063/1.3594205
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