miwa-prb-48-7897

Data for reference miwa-prb-48-7897

First-principles calculation of the structural, electronic, and vibrational properties of gallium nitride and aluminum nitride

K. Miwa, A. Fukumoto

Physical Review B 48(11), 7897 (1993).

First-principles pseudopotential calculations have been performed on GaN and AlN in the wurtzite and zinc-blende structures. The mixed-basis approach is employed due to the localized nature of the valence charge density in these materials. In the stress calculation within the mixed-basis set, a correction term is introduced to the stress expression in order to make it consistent with the pressure given by the total-energy calculations. The lattice constants in the wurtzite structure are in good agreement with the experimental data. The band gap appears to be direct except for zinc-blende AlN, which has the conduction-band minimum at the X point. The effective mass of the electron is found to be nearly isotropic for both wurtzite GaN and AlN. The agreement of the optical Gamma -phonon frequencies with the Raman experimental data is excellent for wurtzite GaN and good for wurtzite AlN, except for A₁-transverse-optical (A₁-TO) mode. The calculated A₁-TO mode frequency of AlN is 11% smaller than the experimental value. Both GaN and AlN are found to have the wurtzite structure in the ground state.

This item is cited by the following items in the database:

Electronic band structures and effective-mass parameters of wurtzite GaN and InN

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

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