中国科学院研究生院学报2009，Vol.26Issue(3)：426-431,6.
新材料物性的第一性原理研究
Properties of some novel materials from first principles
李震宇 1杨金龙1
作者信息
- 1. 中国科学技术大学合肥微尺度物质科学国家实验室,合肥,230026
- 折叠
摘要
Abstract
We have studied the physical and chemical properties of some novel materials from first principles. A variety of materials with different dimensions (from solid, surface, and nanotube to molecule) are studied.关键词
密度泛函理论/第一性原理/材料物性Key words
density functional theory (DFT)/first principles/material properties分类
数理科学引用本文复制引用
李震宇,杨金龙..新材料物性的第一性原理研究[J].中国科学院研究生院学报,2009,26(3):426-431,6.
