Al-Khatatbeh Yahya; Tarawneh Khaldoun; Al-Taani Hussein; Lee Kanani K.M.
(Сверхтвердые материалы, 2018)
Using first-principles density-functional theory (DFT) computations, we have predicted a new post-cotunnite (OII) phase of hafnia (HfO₂) at high pressures. Our computations, using the generalized gradient approximation ...