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