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.
Received: 23 December 2008
Revised: 13 February 2009
Accepted manuscript online:
(Elasticity and anelasticity, stress-strain relations)
Fund: 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.
Cite this article:
Zhao Wen-Jie(赵文杰) and Wang Yuan-Xu(王渊旭) Elastic stability and electronic structure of low energy tetragonal and monoclinic PdN2 and PtN2 2009 Chin. Phys. B 18 3934
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