The formation enthalpy of BiFeO3 from oxides is studied by density-functional theory. It is predicted to be a small negative value by local density approximation plus U calculations, which is used to study the phase equilibria and chemical potential-temperature phase diagram of BiFeO3 by the calculation of phase diagram approach. The predicted processing window for BiFeO3 agrees well with experimental oxygen partial pressure-temperature conditions. We further predict that Bi chemical potential represented by its partial pressure can be used to adjust the stability window of BiFeO3. This opens another dimension in tailoring processing conditions for optimal growth of BiFeO3 films.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy (miscellaneous)