Pressure effects on iron-based superconductors; A First-principles study

鉄系超伝導における圧力効果; 第一原理計算による研究

中村 博樹  ; 町田 昌彦  

Nakamura, Hiroki; Machida, Masahiko

We investigate pressure effects on an iron-based superconductor LaFeAsO using first-principle calculations. As the pressure increases, we find a structural transition from the orthorhombic to the tetragonal crystal with a disappearance of the antiferromagnetically ordered magnetic moment at 24 GPa in agreement with an experimental observation. Moreover, the calculations reveal that the structural transition is almost the second-order phase transition.