中国物理B ›› 2009, Vol. 18 ›› Issue (9): 3934-3939.doi: 10.1088/1674-1056/18/9/053

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Elastic stability and electronic structure of low energy tetragonal and monoclinic PdN2 and PtN2

赵文杰, 王渊旭   

  1. Institute for Computational Materials Science and Physics Department, Henan University, Kaifeng 475004, China
  • 收稿日期:2008-12-23 修回日期:2009-02-13 出版日期:2009-09-20 发布日期:2009-09-20
  • 基金资助:
    Project supported by the Program for Science \& Technology Innovation Talents in Universities of Henan Province of China (Grant No 2009HASTIT003), the Foundation of Science and Technology Department of Henan Province of China (Grant No 082300410010), and Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China.

Elastic stability and electronic structure of low energy tetragonal and monoclinic PdN2 and PtN2

Zhao Wen-Jie(赵文杰) and Wang Yuan-Xu(王渊旭)†   

  1. Institute for Computational Materials Science and Physics Department, Henan University, Kaifeng 475004, China
  • Received:2008-12-23 Revised:2009-02-13 Online:2009-09-20 Published:2009-09-20
  • Supported by:
    Project supported by the Program for Science \& Technology Innovation Talents in Universities of Henan Province of China (Grant No 2009HASTIT003), the Foundation of Science and Technology Department of Henan Province of China (Grant No 082300410010), and Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China.

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摘要： This paper studies the elastic and electronic structure properties of two new low-energy structures of PdN2 and PtN2 by first-principles calculations. It finds that tetragonal and monoclinic structures are more stable than a pyrite one. The always positive eigenvalues of the elastic constant matrix confirm that both the tetragonal and monoclinic structures are elastically stable. The origin of the low bulk modulus of the two structures is discussed. The results of the calculated density of states show that both of the two low-energy structures are metallic.

Abstract: This paper studies the elastic and electronic structure properties of two new low-energy structures of PdN2 and PtN2 by first-principles calculations. It finds that tetragonal and monoclinic structures are more stable than a pyrite one. The always positive eigenvalues of the elastic constant matrix confirm that both the tetragonal and monoclinic structures are elastically stable. The origin of the low bulk modulus of the two structures is discussed. The results of the calculated density of states show that both of the two low-energy structures are metallic.

Key words: palladium nitride, elastic constant, structure, electronic structure

中图分类号:  (Elasticity)

  • 62.20.D-
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Ps (Other inorganic compounds) 81.40.Jj (Elasticity and anelasticity, stress-strain relations)