Open AccessTheoretical study of structural stabilities of BiXO3 (X= Cr, Mn, Fe, Ni)
Author(s) -
骆最芬,
陈星源,
林诗源,
赵宇军
Publication year - 2013
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.62.053102
Subject(s) - thermodynamics , chemical stability , density functional theory , materials science , thermodynamic equilibrium , chemistry , physics , computational chemistry
The stable chemical potential phases of BiXO3 (X= Cr, Mn, Fe, Ni) are studied by density functional theory with the consideration of thermodynamics equilibrium conditions. It is found that the BiFeO3 and BiCrO3 have stable chemical potential regions and are expected to be synthesized, under thermodynamic equilibrium conditions. On the contrary, no stable regions are found for BiMnO3 and BiNiO3, indicating that they are hard to synthesize. Therefore the approaches to their preparation under non-thermodynamic equilibrium conditions should be considered.