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›› 2009, Vol. 26 ›› Issue (3): 426-431.DOI: 10.7523/j.issn.2095-6134.2009.3.019

• Excerpt of Dissertation • Previous Articles    

Properties of some novel materials from first principles

LI Zhen-Yu, YANG Jin-Long   

  1. Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China
  • Received:2008-04-18 Online:2009-05-15

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.

Key words: density functional theory (DFT), first principles, material properties

CLC Number: