Abstract
A first-principles total-energy calculation is performed on gallium nitride (GaN). The equilibrium lattice parameters, the bulk modulus, and the cohesive energy of GaN in the wurtzite structure is calculated and compared with experimental values. In our calculation, the ground state of GaN is a zinc-blende structure, and the difference between these two phases is around 1.4 mRy.
- Received 28 August 1991
DOI:https://doi.org/10.1103/PhysRevB.45.1159
©1992 American Physical Society
