论文标题
钙钛矿moleybdates的电子，磁性和晶体结构的第一原理研究
First-principles study of the electronic, magnetic, and crystal structure of perovskite molybdates
论文作者
论文摘要
molybdate氧化物srmoo $ _3 $，pbmoo $ _3 $和lamoo $ _3 $是一类金属钙钛矿，它们表现出有趣的特性，包括高移动性和异常的电阻率行为。我们使用基于密度功能理论的第一原理方法来探索这些材料的电子，晶体和磁性结构。为了说明部分填充的Mo $ 4D $ shell中的电子相关性，包括本地Hubbard $ u $交互。 $ u $的值是通过约束的随机相近似方法估算的，结果探索了结果对$ u $的选择的依赖性。对于所有材料，GGA+$ u $都可以预测具有矫正抗铁磁结构的金属。对于Lamoo $ _3 $，$ PNMA $太空集团是最稳定的，而对于Srmoo $ _3 $，PBMOO $ _3 $，$ IMMA $和$ PNMA $结构的能源接近。与实验性低温结构相比，发现SRMOO $ _3 $的$ r_4^+$八面体旋转被高估了。
The molybdate oxides SrMoO$_3$, PbMoO$_3$, and LaMoO$_3$ are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density functional theory to explore the electronic, crystal, and magnetic structure of these materials. In order to account for the electron correlations in the partially-filled Mo $4d$ shell, a local Hubbard $U$ interaction is included. The value of $U$ is estimated via the constrained random-phase approximation approach, and the dependence of the results on the choice of $U$ are explored. For all materials, GGA+$U$ predicts a metal with an orthorhombic, antiferromagnetic structure. For LaMoO$_3$, the $Pnma$ space group is the most stable, while for SrMoO$_3$ and PbMoO$_3$, the $Imma$ and $Pnma$ structures are close in energy. The $R_4^+$ octahedral rotations for SrMoO$_3$ and PbMoO$_3$ are found to be overestimated compared to the experimental low-temperature structure.
