Structural and electronic properties of the martensitic alloys TiNi, TiPd, and TiPt

The electronic and structural properties for TiNi, TiPd, and TiPt are studied using first-principles total energy calculations. For each alloy, the structural parameters for a few structural phases are found from energy and force calculations. In each case, we found that the ground state martensitic phase (B19/B198) is indeed lower in energy than the high temperature B2 phase. In all three alloys, the lowering in energy of the B19/B198 structure is associated with the electronic properties such as lowering of the density of states at the Fermi level at the Ti site, and the broadening of the transition-metal d bands in the B19/B198 phase compared with the B2 phase. @S0163-1829~97!00331-7#