有限温度下材料性质的模拟,依据玻恩-奥本海默近似,要求人们对电子结构和原子核的运动分别进行准确的描述。近年来,随着第一性原理电子结构计算方法的发展,电子的量子描
Solid-liquid interface has been found to have important influence on the glass-forming ability of metallic liquids.However,how the solid-liquid interface in
A new family of two-dimensional(2D)topological insulators(TIs),g-TlA(A = N,P,As,and Sb)monolayers,constructed by Tl and group V elements is predicted by fir
半导体材料的物理化学性质与其晶体结构和电子结构之间有密切的关系。可以通过第一性原理计算等研究材料的电子结构及其调控以实现对材料物理化学性质的认识和调控。半导
Activation of O2 molecules by transition metal(TM)catalysts is vital toCO oxidation in industrial applications.Recent experimental progresses have advanced
The inherent atomic packing modes of glassy solids remain one of the most interesting and fundamental problems in condensed-matter physics and materials sci
分子尺度器件是将单分子、双分子、多分子或分子聚集体连接到电极上构成有特定功能的器件，这个器件具有一些电子元器件的基本功能如整流、开关、场效应以及存储等。分子是
Since the experimental observation of C60,many very interesting cage-like structures have been proposed,such as M8C12(M=Ti,V,Zr,Hf,et al),Au20,Au32,Au42[1],
金属材料的拉伸加载与冲击卸载过程中涉及到许多微观缺陷结构的产生与演化。对微观缺陷结构演化规律的认识是动态断裂建模的基础。由于技术的限制，实验上很难直接观察到微
取之不尽，用之不竭的太阳能是解决人类面临的能源危机和环境问题的唯一能源。寻找易于利用太阳能进行光解水制氢的光催化剂是许多科学家致力研究的课题[1-4]。然而，半导体