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新材料物性的第一性原理研究

  • 李震宇 ,
  • 杨金龙
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  • 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
李震宇:2006年度全国优秀博士论文奖获得者, 现为中国科学技术大学合肥微尺度物质科学国家实验室副教授.
指导教师 杨金龙:教授, 博士生导师, 主要研究方向为密度泛函理论的方法及应用.

收稿日期: 2008-04-18

  网络出版日期: 2009-05-15

Properties of some novel materials from first principles

  • LI Zhen-Yu ,
  • YANG Jin-Long
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  • Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China

Received date: 2008-04-18

  Online published: 2009-05-15

摘要

通过密度泛函理论研究了几类新材料的物理化学性质.研究的体系跨越不同的维度(从固体、固体表面、纳米管到分子、团簇),涉及的物性包括几何构型、电子结构、磁学性质、晶格振动和力学响应等.

本文引用格式

李震宇 , 杨金龙 . 新材料物性的第一性原理研究[J]. 中国科学院大学学报, 2009 , 26(3) : 426 -431 . DOI: 10.7523/j.issn.2095-6134.2009.3.019

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.

参考文献


[1] Li ZY, He W, Yang JL. Recent progress in density functional theory and its numerical methods. Progress in Chemistry, 2005, 17(2):192~202(in Chinese) 李震宇,贺 伟,杨金龙.密度泛函理论及其数值方法新进展.化学进展, 2005, 17(2):192~202

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