论文标题
氢诱导的金属绝缘体过渡伴随着SMNIO $ _3 $中的层间费用订购
Hydrogen-Induced Metal-Insulator Transition Accompanied by Inter-Layer Charge Ordering in SmNiO$_3$
论文作者
论文摘要
Smnio $ _3 $中氢诱导的金属绝缘体过渡的显微机制通过Hubbard U校正阐明了密度功能理论。尽管每个Ni原子的氢掺杂中的100％被认为是金属 - 绝缘体过渡的原因，但我们发现50％的氢掺杂导致出现稳定的原子结构，显示了绝缘性质。稳定的晶体结构显示了ni $^{2+} $和ni $^{3+} $ valences的特殊层次层状模式与强大的jahn-teller失真，从而导致eG轨道状态分开并打开频带隙。
The microscopic mechanism of the hydrogen-induced metal-insulator transition in SmNiO$_3$ is clarified by means of density-functional theory with the Hubbard U correction. While 100% of hydrogen doping per Ni atom has been supposed to be responsible for the metal-insulator transition, we found that 50% of hydrogen doping results in an outstandingly stable atomic structure showing the insulating property. The stable crystal structure shows the peculiar layered pattern of charge disproportionation of Ni$^{2+}$ and Ni$^{3+}$ valences together with the strong Jahn-Teller distortion that causes the eg orbital state splitting and opens the band gap.
