Electronic structure and orbital ordering of SrRu_(1-x)Ti_xO_3: GGA+U investigations

Pao-An Lin; Horng-Tay Jeng; Chen-Shiung Hsue

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Electronic structure and orbital ordering of SrRu_(1-x)Ti_xO_3: GGA+U investigations

机译：SrRu_（1-x）Ti_xO_3的电子结构和轨道排序：GGA + U研究

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The electronic structures of the titanium-doped perovskite ruthenates SrRu_(1-x)Ti_xO_3 with x=0.25, 0.50, and 0.75 are investigated using the generalized gradient approximation (GGA) as well as the GGA plus Hubbard U (GGA+U) scheme. It is found that the Ti substitutions with nearly empty 3d orbitals and relatively smaller atomic sizes significantly affect the orbital ordering patterns on the Ru sublattices. In addition, the observed metal-insulator transition upon change in the Ti dopant concentration is demonstrated to be driven primarily by the on-site Coulomb correlation U. The good agreement between the GGA+U results and the experimental observations reveals that the electron correlation plays an important role in SrRu_(1-x)Ti_xO_3.

机译：使用广义梯度近似（GGA）以及GGA加Hubbard U（GGA + U）方案研究了x = 0.25、0.50和0.75的钛掺杂钙钛矿钌酸盐SrRu_（1-x）Ti_xO_3的电子结构。。发现具有几乎为空的3d轨道和相对较小的原子尺寸的Ti取代显着影响Ru子晶格上的轨道有序模式。另外，观察到随着Ti掺杂剂浓度的变化观察到的金属-绝缘体转变主要是由现场库仑相关性U驱动的。GGA+ U结果与实验结果之间的良好一致性表明，电子相关性起着在SrRu_（1-x）Ti_xO_3中扮演重要角色。

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《Physical review》 |2008年第8期|221-227|共7页
作者
Pao-An Lin; Horng-Tay Jeng; Chen-Shiung Hsue;
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electron density of states and band structure of crystalline solids; electric and magnetic moments; polarizability;

机译：态固体的电子态密度和能带结构;电动和磁矩;极化率;

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Electronic structure and orbital ordering of SrRu_(1-x)Ti_xO_3: GGA+U investigations

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