[17p-A401-1~15] 23.1 Joint Session N "Informatics"

[17p-A401-3] Evolutionary Structure Search for High Pressure Phases of Metal Carbodiimide

Peng Song¹, Mari Khawaguch¹, Yuji Masubuchi², Kenji Oqmhula¹, Kousuke Nakano¹, Ryo Maezono¹, 〇Kenta Hongo³ (1.JAIST, 2.Hokkaido Univ., 3.RCACI, JAIST)

Keywords:Evolutionary algorithm, Metal carbodiimide

We explored high-pressure phases of metal carbodiimide BaCN₂ by evolutionary structure search using USPEX. Our structure search not only reproduced experimentally observed structures at low pressure, but also predicted new high-pressure phases, one of which is a polymerized structure, where the planar triangular units of CN3 polymerized to form linear chains. Furthermore, we will show metastable polymorphs and pressure-dependence of electronic structures.