【学术讲座】Computational Discovery and Design of Novel Materials From Electronic StructureEngineering

2019年09月06日 10:29  


报告人:昆士兰科技大学 张春梅博士

报告时间:2019.9.8(星期天上午)9:30开始

地点:理学院383会议室

报告题目:Computational Discovery and Design of Novel Materials From Electronic StructureEngineering

内容摘要:The properties of materials are determined by their electronic structures. The electronic structures of materials are related to symmetry and energy. That is, the existence of Dirac cones is generally protected by: space- and time- reversal symmetry; Ferroelectricity (FE)/Piezoelectricity (or Ferroelectric/Piezoelectric properties) without space symmetry; Ferromagnetic (FM) with time reverse asymmetry; and Heterostructures (HTS) and adsorption exhibit charge-transfer to stabilize the system and reduce the energy. Through tuning the electronic structures, the performance of materials can be tailored. Here, based on density functional theory (DFT) calculations and theoretical tight-binding (TB) modelling, we have systematically discovered and designed novel materials through electronic structure engineering. We have: (i) explored Dirac band structures from one-dimensional (1D) to three- dimensional (3D) based on symmetry and hopping parameters; (ii) engineered strong interlayer coupling through building HTS; (iii) achieved coexistence of FE/Piezoelectricity and FM or valley polarisation by breaking space- and time-inversion symmetry; (iv) distinguished toxic gas through 100% spin-polarised electron configuration (half-metallicity); (v) found excellent storage materials by analysing surface adsorption.

邀请人:冯维旭副教授

欢迎各位老师同学参加!

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