论文标题
关于将铁杂质纳入$ a $ a $ _3 $的可能性
On the possibility of incorporation of the iron impurity into $A$ sites in SrTiO$_3$
论文作者
论文摘要
使用XAFS光谱学研究了钛酸锶中Fe杂质的局部环境和氧化状态。研究了退火温度和从化学计量法的偏差对将杂质纳入perovskite结构的$ a $ a $ b $站点的可能性。从X射线衍射，XANES光谱和EXAFS光谱中获得的结果表明，在高退火温度下，铁原子，至少部分（最高30％），输入srtio $ _3 $的$ a $ a $ sites。获得的结果与第一原理计算的结果一致，根据该结果，$ a $网站上的铁表现出强烈的偏心（$ \ sim $1Å的位移），类似于先前在Mn and Co的Srtio $ _3 $样品中建立的。
The local environment and oxidation state of the Fe impurity in strontium titanate are studied using XAFS spectroscopy. The influence of annealing temperature and deviation from stoichiometry on the possibility of incorporation of the impurity into the $A$ and $B$ sites of the perovskite structure is studied. The results obtained from the X-ray diffraction, XANES spectra, and EXAFS spectra suggest that at high annealing temperature the iron atoms, at least partially (up to 30%), enter the $A$ sites in SrTiO$_3$. The obtained results agree with results of first-principles calculations, according to which the iron at the $A$ site exhibits strong off-centering (the displacement of $\sim$1 Å), similar to that previously established in SrTiO$_3$ samples doped with Mn and Co.
