Band structure calculation and high-pressure transition in praseodymium oxide

Ab initio band structure calculations have been carried out to find the pressure-induced structural transitions and stability of praseodymium oxide (PrO2) in cubic and orthorhombic phases .The first principle tight-binding linear muffin-tin orbital method (TB-LMTO) within local density approximation (LDA) has been used to study the electronic band structure of PrO2 under pressure. Reported here, apart from the energy band calculations, is the density of states (DOS) and Fermi energy (Ef) at various high-pressure phases. The lattice parameter, transition pressure, bulk modulus and the pressure–volume relation have also been calculated.