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A first-principles investigation on the mechanism of nitrogen dissolution in the Na flux method
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View: Figures


Image of FIG. 1.
FIG. 1.

(Color online) Snapshots of the liquid structures for and alloys. Gray, red, and blue balls represent Ga, Na, and N atoms, respectively. Lines are drawn between atoms within in case of metal-metal pairs and in case of N-metal pairs.

Image of FIG. 2.
FIG. 2.

(Color online) The calculated for the N in substitutional and interstitial sites in pure Ga and Na metals and crystals.

Image of FIG. 3.
FIG. 3.

(Color online) The calculated N solubility as a function of the Ga fraction in . The available experimental data are shown for x= (a) 1.0 (Ref. 6), (b) 0.8, 0.7, 0.6 (Ref. 8), (c) 0.27 (Ref. 5), (d) 0.1 (Ref. 14), and (e) 0.0 (Ref. 6). The experimental value for Ga-rich alloy is a rough estimate calculated from the GaN yield. The calculated N solubility in the Ga diluted limit has uncertainty depending on the number of Ga atoms bound to a N atom. We take into account the case of in , here. The upper limit is obtained by assuming , and the lower limit is obtained by assuming .

Image of FIG. 4.
FIG. 4.

(Color online) The projected densities of states (PDOSs) of N and the atoms locating in around N and crystal orbital overlap populations (COOP) in (a) Ga metal, (b) alloy, and (c) Na metal. Blue solid curves, gray curves, and red dotted curves show PDOS of N, Ga, and Na atoms, respectively. In COOP, blue dotted curves represent N -orbital contribution, while solid curves in light blue show N -orbital contribution. The axis of abscissa denotes the energy relative to the Fermi level.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A first-principles investigation on the mechanism of nitrogen dissolution in the Na flux method