First-principles total-energy calculation of gallium nitride
- 15 January 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 45 (3) , 1159-1162
- https://doi.org/10.1103/physrevb.45.1159
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.Keywords
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