First‐principles study on elastic properties and phase stability of III–V compounds

The results of first‐principles plane‐wave pseudopotential calculations of the elastic constants for a total of 25 III–V binary phases of both zincblende and wurtzite poly‐types are presented. In addition, the study shows that the relaxation of internal parameters is extremely important to the accuracy of the results. A larger anisotropy factor favors the wurtzite structure while the zincblende structure is preferred for lower anisotropy factors. The boron phases have quite different behavior in both their elastic and structural properties from the other III–V compounds. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)