论文标题
量化Srvo $ _2 $ h中阴离子订购的稳定性
Quantifying the stability of the anion ordering in SrVO$_2$H
论文作者
论文摘要
我们使用第一原理计算研究了教科书混合胺化合物SRVO $ _2 $ h，从理论上讲，以固定稳定其阴离子订购的因素。我们发现，除了沿V-H-V方向连贯的收缩外，$ $ _4 $ h $ _2 $ _2 $ octHahedron中特征晶体场的$ trans $偏好是在邻近的氢凝胶中稳定的，还可以在实验中观察到的阴离子订购。我们的研究为控制过渡金属氧化物中的阴离阴离子排序提供了重要的线索。
We investigate a text-book mixed-anion compound SrVO$_2$H using first-principles calculation, to theoretically pin down the factors that stabilize its anion ordering. We find that the $trans$ preference by the characteristic crystal field in the VO$_4$H$_2$ octahedron in addition to a coherent shrinkage along the V-H-V direction, taking place when such direction is consistent among neighboring hydrogens, stabilize the anion ordering observed in experiment. Our study gives an important clue for controlling the anion ordering in transition metal oxyhydrides.
