Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (12): 1423-1427.doi: 10.3866/PKU.WHXB20041205

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Comparison between C54 and C49 Phase of TiSi2 by ab initio Calculaltions

Wang Tao;Dai Yong-Bing;Ouyang Si-Ke;Shen He-Sheng;Wang Qing-Kang;Wu Jian-Sheng   

  1. Research Institute of Micro/Nano Science and Technology, Shanghai Jiao Tong University; School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200030
  • Received:2004-05-21 Revised:2004-07-12 Published:2004-12-15
  • Contact: WANG Tao E-mail:Email:wangtao@sjtu.edu.cn

Abstract: The ab initio plane-wave ultrasoft pseudopotential method based on generalized gradient approximation (GGA) has been utilized to compare C49 and C54 TiSi2 in terms of the structural, elastic and electronic properties. It has been and found out that C49 TiSi2 has less symmetry and smaller bulk modulus, lower melting point, stronger antibonding states above Femi level, weaker ionicity than C54 TiSi2, even though their formation energies are almost equal to each other.

Key words: TiSi2, Bulk modulus, Ab initio, Ultrasoft pseudopotential