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