论文标题
First-principles landau般的Bifeo $ _3 $和相关材料的潜力
First-principles Landau-like potential for BiFeO$_3$ and related materials
论文作者
论文摘要
在这项工作中，我们介绍了Bifeo $ _3 $和LA-DOPED BIFEO $ _3 $的最简单，最低点的潜力，作为围绕偏振能力的副型立方阶段的扩展，FEO $ _6 $ _6 $ oct oct oct $ _6 $ oct oct oct oct oct oct oct oct。我们提出了一种分析方法，用于从密度功能理论计算模型参数。我们通过计算Bifeo $ _3 $和LA $ _ {0.25} $ bi $ $ $ _ {0.75} $ feo $ _3 $的潜力来说明我们的方法，并表明我们能够准确地捕获第一原则结果。计算的模型使我们能够识别并解释控制这些化合物竞争低能阶段相对稳定性的主要相互作用。
In this work we introduce the simplest, lowest-order Landau-like potential for BiFeO$_3$ and La-doped BiFeO$_3$ as an expansion around the paraelectric cubic phase in powers of polarization, FeO$_6$ octahedral rotations and strains. We present an analytical approach for computing the model parameters from density functional theory. We illustrate our approach by computing the potentials for BiFeO$_3$ and La$_{0.25}$Bi$_{0.75}$FeO$_3$ and show that, overall, we are able to capture the first-principles results accurately. The computed models allow us to identify and explain the main interactions controlling the relative stability of the competing low-energy phases of these compounds.
