Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA.
J Chem Phys. 2011 Sep 14;135(10):104702. doi: 10.1063/1.3631948.
The properties of the d-band structure of the transition metal atom in cubic LaBO(3) and SrBO(3) perovskites (where B = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) and their dependence on strain, d-band filling, and oxidation state were investigated using density functional theory calculations and atom-projected density of states. The strain dependence of the d-band width is shown to depend systematically on the size of the B atom. We show that the transition metal d-band width and center are linearly correlated with each other in agreement with a rectangular band model. A simple matrix element formalism based on the solid state table can readily predict the strain dependence of the d-band width.
使用密度泛函理论计算和原子投影态密度研究了立方 LaBO(3)和 SrBO(3)钙钛矿（其中 B=Sc、Ti、V、Cr、Mn、Fe、Co、Ni 和 Cu）中过渡金属原子 d 带结构的性质及其对应变、d 带填充和氧化态的依赖关系。结果表明，d 带宽度对应变的依赖性系统地取决于 B 原子的大小。我们表明，过渡金属 d 带宽度和中心彼此呈线性相关，符合矩形带模型。基于固体状态表的简单矩阵元形式可以很容易地预测 d 带宽度对应变的依赖性。
