材料科学
凝聚态物理
自旋电子学
磁性半导体
密度泛函理论
磁矩
磁性
费米能级
带隙
磁化
电子结构
态密度
反铁磁性
金属丰度
半导体
作者
Ruishen Meng,Michel Houssa,Konstantina Iordanidou,Geoffrey Pourtois,Valeri Afanasiev,André Stesmans
摘要
There has been tremendous research effort in hunting for novel two-dimensional (2D) materials with exotic properties, showing great promise for various potential applications. Here, we report the findings about a new hexagonal phase of 2D Ga2O3 and In2O3, with high energetic stability, using a global searching method based on an evolutionary algorithm, combined with density functional theory calculations. Their structural and thermal stabilities are investigated by the calculations of their phonon spectra and by ab initio molecular dynamics simulations. They are predicted to be intrinsically non-magnetic stable semiconductors, with a flatband edge around the valence band top, leading to itinerant ferromagnetism and half-metallicity upon hole doping. Bilayer Ga2O3 is also studied and found to exhibit ferromagnetism without extra hole doping. The Curie temperature of these materials, estimated using Monte Carlo simulations based on the Heisenberg model, is around 40–60 K upon a moderate hole doping density.
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