Elastic stability and electronic structure of fcc Ti, Zr, and Hf: A first-principles study

The structural stability and electronic structure of face-centered-cubic Ti, Zr, and Hf were studied by means of first-principles full-potential calculations. The total-energy calculations demonstrate that Ti, Zr, and Hf have a locally stable fcc structure, i.e., the elastic stability criteria for a cubic crystal are fulfilled by the calculated elastic constants. The electronic densities of states for the fcc phase are significantly different from those for the corresponding hcp phases, for the three metals involved in this study. In particular, we found that the values of the electronic densities of states at the Fermi level for the fcc phase are approximately 100% higher with respect to the hcp phase.