Ab initio study of structural properties for zincblende AlInN: comparison of LDA and GGA

Ab initio density functional plane-wave calculations are performed to study the lattice constant, bulk modulus, and the pressure derivative of the bulk modulus of ternary zincblende AlInN. Results obtained using local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation energy are investigated and compared with available binary experimental results. For AlN it is found that GGA provides a better agreement with experiment than LDA one does. For InN LDA appears to perform better. The deviation parameter of bulk modulus of zincblende AlxIn1-xN is 10.34 ± 9.27 GPa using LDA and 18.48 ± 2.28 GPa using GGA.