报告题目：K-projection method and its applications in interface structures

报告人：陈明星

时间：2015年11月30日上午10:00

地点：南邮仙林校区教4-213

主办单位：江苏省射频与微纳电子重点实验室

报告人简介：陈明星博士分别于2004年和2007年在湘潭大学物理系获得学士和硕士学位，2012年3月于维也纳大学物理系获得博士学位。2012年-至今在美国威斯康星大学密尔沃基分校从事博士后研究。长期从事固体材料电子结构、电子输运性质的第一性原理计算以及相关方法发展的研究。在固体材料热电输运、表面与界面纳米结构如石墨烯、纳米石墨带以及硅烯等方面发表论著15 篇，其中包括Nature Communications、Nano Letter 等顶级刊物，并在重要国际会议做邀请报告。

报告摘要：The molecular beam epitaxial (MBE) technique has been widely used to grow thin films on substrates, allowing us to investigate the physical properties of materials in atomic scale, which may significantly distinct from those of corresponding bulk phases. For example, recent experiments found that FeSe monolayer grown on SrTiO3 shows signs of superconducting transition temperature over 77 K, much higher than 8 K for the bulk phase. On the other hand, first-principles methods within the framework of density-functional theory have become the “standard model” in computational material science. Generally, for the first-principles modeling of epitaxially grown materials supercells are involved due to lattice mismatch between the overlays and the substrates. The use of supercells causes band folding, which hides the information of band dispersions, unfavorable for the comparison with angle-resolved photoemission spectroscopy (ARPES) results. In this talk I will describe a scheme called k-projection method to obtain unfolded electronic bands. Then I will show its applications in three interface structures including (i) graphene on SiC(0001); (ii) silicene on Ag(111) and (iii) FeSe monolayer on SrTiO3(001).