First-principles calculations of structural properties of compound

First-principles prediction of the structural and electronic properties of GaxY1−xN compounds

“…We can observe from Table 2 that when going from YN to GaN by substitution of Y by Ga atoms, there is a decrease of volume, accompanied by an increase of the bulk modulus. Hence, we conclude that Ga x-Y 1Àx N becomes more rigid with x [24].…”

“…In the cases of 50% of Ga concentration, we have used the wurtzite conventional unit cell. Their space group is P3m1 (1 5 6) with four atomic positions as: 1a (0, 0, 0); 1a (0, 0, u); 1b(1/3, 2/3, 1/2)and 1b (1/3, 2/3, 1/2 + u) in Wyckoff notation [22][23][24]. The geometric arrangements of Ga atoms are summarized in Table 1.…”