[15p-2R-1~22] 13.2 Exploratory Materials, Physical Properties, Devices

△ [15p-2R-12] Studies of stable structures of BaSi₂(011)/(011) twin boundaries by first-principle calculations

〇Masakazu Baba¹, Masanori Koyama², Kaoru Toko¹, Takashi Suemasu^1,3 (1.Univ. Tsukuba, 2.AIST, 3.JST-CREST)

Keywords:silicide,grain boundary

There are a lot of grain boundaries (GBs) in BaSi2 which consist of (011)-plane. In addition, they show downward band bending. We studies these GBs as a (011)/(011) twin boundaries with only Ba atoms at GBs. In this work, we focus on another candidate of GBs structure by Ba and Si atoms. From the view points of GB energy, GBs consist of Ba and Si atoms are more stable than those of Ba atoms.