期刊
MOLECULAR SIMULATION
卷 31, 期 5, 页码 367-377出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927020500066684
关键词
alkaline earth oxide; FeO; DFT; GGA; LDA; hybrid functional
资金
- Natural Environment Research Council [NER/T/S/2001/00855] Funding Source: researchfish
We present the structural as well as elastic properties of the alkaline earth oxides and FeO, calculated using hybrid exchange functionals within DFT. We show that by empirically fitting the amount of Fock-exchange in the hybrid functionals, we can accurately reproduce the pressure-induced phase transitions for MgO, CaO, SrO and BaO. For FeO the hybrid functionals predict an insulator <-> metal transition at ca. 150 GPa, associated with an i-B8 <-> B8 structural phase transition. The structural phase transition is accompanied by a spin transition from a high- to low-spin electron configuration on the Fe2+ ions. Hence, FeO undergoes a magnetic phase transition from an anti-ferromagnetic to non-magnetic structure. We also find that as the ionicity of the polymorphs increases a higher fraction of Fock-exchange is required to reproduce the structural volumes reported from experiments.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据