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First-principles calculations for the structure and mechanical properties of PtN2

Cheng Xin-Lu Li De-Hua Zhu Xiao-Ling Su Wen-Jin

First-principles calculations for the structure and mechanical properties of PtN2

Cheng Xin-Lu, Li De-Hua, Zhu Xiao-Ling, Su Wen-Jin
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  • Abstract views:  3610
  • PDF Downloads:  1380
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Publishing process
  • Received Date:  18 February 2009
  • Accepted Date:  19 July 2009
  • Published Online:  15 March 2010

First-principles calculations for the structure and mechanical properties of PtN2

  • 1. (1)四川大学原子与分子物理研究所,成都 610064; (2)四川师范大学物理与电子工程学院,成都 610066

Abstract: We employ ab initio plane-wave pseudopotential density functional theory to calculate the coordinates, equilibrium lattice parameters,bulk modulus,shear modulus and elastic constant of PtN2,and those calculated results agree well with the other experimental data and the published theoretical data. The curve of volume dependence of energy indicates the energy of STAAstructure is lower than that of pyrite structure. According to our result and the experimental criterion raised by Pugh, we come to the conclusion that the PtN2 is a very hard and fragile material. But when the pressure increases, the PtN2 becomes malleable gradually. It is revealed that the pyrite structure of the PtN2 is a semiconductor and the STAA structure of the PtN2 is a conductor by analyzing their density of states and band structure.

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