Data for reference albanesi-prb-48-17841

Electronic structure and equilibrium properties of GaxAl1-xN alloys

E. A. Albanesi, W. R. L. Lambrecht, B. Segall

Physical Review B 48(24), 17841 (1993).

First-principles calculations by means of the linear- muffin-tin-orbital method were carried out of the electronic band structures, equilibrium lattice constants, energies of formation, and bulk moduli of GaxAl1-xN alloys in zinc-blende- derived structures with a specific cation ordering. The miscibility and band-gap bowing of disordered alloys were studied using a cluster expansion method. Complete mutual solubility is predicted to occur at typical growth temperatures. The band gap is found to exhibit a weak bowing and to change from being indirect (Gamma ---> (right-arrow) X) for x=0 to direct at Gamma at a concentration of x (approximately-equal- to) 0.4.

Contributed by E. Hellman
Modified by Andrei Nikolaev from shuttle.ioffe.rssi.ru

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