M. Ekman et V. Ozolins, ELECTRONIC-STRUCTURE AND BONDING PROPERTIES OF TITANIUM SILICIDES, Physical review. B, Condensed matter, 57(8), 1998, pp. 4419-4424
We present an ab initio full-potential linear muffin-tin orbital study
of the structural and electronic properties of seven compounds of the
binary Ti-Si system. The calculations were done with the compounds in
their proposed stable structures, which are A3 Ti, D8(8) Ti5Si3, B27
TiSi, TiSi in distorted L1(0), C49 TiSi2, C54 TiSi2, and A4 Si. The ca
lculated enthalpies of formation reproduce the observed sequence of st
able structures and agree reasonably well with the values deduced from
experiments. The paper ends with an analysis of the electronic struct
ure and the bonding in the stable phases, which shows that the propert
ies of the experimentally observed stable phases differ considerably f
rom those of the hypothetical unstable structures. Therefore, the latt
er represent a poor model for the bonding in some of the stable Ti-Si
compounds. We suggest that the bonding in these structures has a compl
ex character extending beyond simple Ti-Ti and Ti-Si pairwise interact
ions. [S0163-1829(98)06707-1].