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A direct first principles study on the structure and electronic properties of
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View: Figures


Image of FIG. 1.
FIG. 1.

(Color online) Formation enthalpy of all 652 symmetrical distinct alloy configurations in a unit cell of 16 cations. The ground-state line is highlighted by a red line. The lattice structures of three metastable ordered states with Be concentrations of 25%, 50%, and 75% are shown in the inset (red sphere for O atom, green sphere for Be atom, and blue sphere for Zn atom).

Image of FIG. 2.
FIG. 2.

(Color online) The -axis lattice constant of as a function of Be concentration is shown on the left. The lattice constants of the ground states at each concentration are highlighted by red spheres. The experimental values of reported in Ref. 8 are shown as black squares. The lattice constants, especially those of the ground states follow Vegard’s laws well. However, small deviation from the linear extrapolation is notable for some excited states. It is clear from the right hand figure that there is a strong correlation between the relative stabilities of an alloy configuration with its lattice constants.

Image of FIG. 3.
FIG. 3.

(Color online) (a) The energy band gaps of alloy at the point predicted by LDA method as a function of are shown. The band gaps of the ground states are shown as red spheres. The band gaps of the [100] and [001] SCs are shown as and , respectively. (b) The corrected band gaps and the experimental band gaps from experiment from Ref. 8 are shown in (b).


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A direct first principles study on the structure and electronic properties of BexZn1−xO