Abstract :
Using the first principles DFT calculations, we have elucidated the electronic basis of the α→ω and the ω→β transitions in group IVB elements. After considering several possible factors that could give rise to the structural stability of a particular crystal structure, the changes in the band structure energy due to Peierls–Jahn–Teller distortion and crystal-field effects on sub orbital of d bands coupled with Ewald energy differences have been identified as the causes for these transitions. The role of van Hove singularities and consequent electronic topological transitions has also been examined.
