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Tungsten oxides. II. The metallic nature of Magnéli phases
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10.1063/1.3505689
/content/aip/journal/jap/108/9/10.1063/1.3505689
http://aip.metastore.ingenta.com/content/aip/journal/jap/108/9/10.1063/1.3505689

Figures

Image of FIG. 1.
FIG. 1.

The unit cells of all Magnéli phases of tungsten oxides. The larger gray balls stand for tungsten atoms, while the smaller dark balls indicate oxygen atoms.

Image of FIG. 2.
FIG. 2.

The band structures of all Magnéli phases of tungsten oxides. Zero at the energy scale corresponds to the Fermi energy.

Image of FIG. 3.
FIG. 3.

The band structures of . Zero at the energy scale corresponds to the Fermi energy.

Image of FIG. 4.
FIG. 4.

The total and projected DOS (states per electron volt per cell) of and . Zero at the energy scale corresponds to the Fermi energy.

Image of FIG. 5.
FIG. 5.

The band structures of with additional oxygen atoms in the unit cell: —without an additional oxygen atom; —the additional oxygen atom is in the position; —the additional oxygen atoms are in the position; —the additional oxygen atoms are in the and positions; —the additional oxygen atoms are in the and positions; —the additional oxygen atoms are in the , , and positions. The left and right panels stand for the calculations without and with the approximation, respectively. Zero at the energy scale corresponds to the Fermi energy.

Image of FIG. 6.
FIG. 6.

The band structures of with an oxygen vacancy. (a) without an oxygen vacancy. (b) with the oxygen vacancy in the position. (c) with the oxygen vacancy in the position. (d) with the oxygen vacancy in the position. Zero at the energy scale corresponds to the Fermi energy.

Tables

Generic image for table
Table I.

Experimental and theoretical lattice parameters (, , in Å, and angle ) and the charge carrier concentration of electrons of all Magnéli phases of tungsten oxides.

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/content/aip/journal/jap/108/9/10.1063/1.3505689
2010-11-11
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Tungsten oxides. II. The metallic nature of Magnéli phases
http://aip.metastore.ingenta.com/content/aip/journal/jap/108/9/10.1063/1.3505689
10.1063/1.3505689
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