题目

Design and understand materials from first principles

报告人

Dr. Shunhong Zhang (张顺洪)

Tsinghua University

时间

2018年6月27日（星期三）上午10：00

地点

微尺度国家研究中心9004会议室

Shunhong Zhang received his PhD degree of computational materials science from Peking University (Supervisor: Prof. Qian Wang) in 2016. In the same year he was awarded a postdoctoral fellowship “National postdoctoral support program for innovative talents”. He is now a postdoc in Prof. Zheng Liu’s group at Institute for Advanced Study, Tsinghua University (Co-supervised by Prof. Feng Liu at University of Utah). His research interests include computational design of low dimensional materials with novel mechanical and electronic properties, and study of strongly correlated magnetic materials by using first principles calculations. He also has some experience in characterizing and understanding fundamental properties of materials by collaborating with experimental experts in STM, NMR, or APRES.

报告摘要

Density functional theory based first principles calculation provides a powerful tool to design and understand solid state materials from atomistic scale. In this seminar, I will present some of my previous results on this topic.

(1)Design a new carbon-based structure with exotic pentagon-only structural motif and novel mechanical properties.

(2)Design new electride-based topological materials by combining lattice model study and first principles calculations.

(3)Understand the electron and spin dynamics in heavily Cu-doped iron pnictide superconductor NaFeAs. The key physical parameters are extracted from DFT+U calculations and a minimal model Hamiltonian is constructed to describe the low energy physics in both charge and spin sectors.

(4)Understand the magnetism-driven electronic renormalization and intrinsic defect in the ferromagnetic semiconductor Cr₂Ge₂Te₆by using first principle calculations in collaboration with scanning tunneling microscopy (STM) experiments.