Open AccessFirst-principles calculations for the structure and mechanical properties of PtN2
Author(s) -
Dehua Li,
Xinxin Zhu,
Su Wen-Jin,
Xinlu Cheng
Publication year - 2010
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.59.2004
Subject(s) - pseudopotential , bulk modulus , electronic band structure , materials science , condensed matter physics , ab initio , shear modulus , density functional theory , lattice constant , density of states , electronic structure , plane wave , band gap , physics , quantum mechanics , diffraction , composite material
We employ ab initio plane-wave pseudopotential density functional theory to calculate the coordinates equilibrium lattice parametersbulk modulusshear modulus and elastic constant of PtN2and 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.