Ground state properties of the Al-Ti system

Ground state structural energies and lattice constants of Al-Ti system have been studied using the linear muffin-tin orbital (LMTO) method. In particular, the effects of various approximations for the potential on the structural energies of low-symmetry compounds, such as Al3Ti, are examined. In order to stabilize Al3Ti, in the atomic sphere approximation, the muffin-tin correction is essential although the resulting c/a is 10 percent too large. The lattice constants calculated with the full-potential LMTO method are in complete agreement with experiments, indicating the importance of nonsphericity of the potential for low-symmetry systems.