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...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.展开更多
基金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)Scientific Research Foundation for the Returned Overseas Chinese Scholars,Ministry of Education of China
文摘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.
