%0 Journal Article
%T First-principles calculations for the structure and mechanical properties of PtN2<br>PtN2的结构和力学性质的第一性原理计算
%A Li De-Hu
%A Zhu Xiao-Ling
%A Su Wen-Jin
%A Cheng Xin-Lu
%A <br>李德华
%A 朱晓玲
%A 苏文晋
%A 程新路
%J 物理学报
%D 2010
%I 
%X We employ abinitio 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 ST_AAstructure is lower than that of pyrite structure. According to our result and the experimental criterion raised by Pugh, we come to the conclusi...
%K PtN_2
%K first-principles
%K mechanical properties<br>PtN2，第一性原理，力学性质
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=E5EF35461427370FB0FE6F7EA67FF5A8&yid=140ECF96957D60B2&vid=6AC2A205FBB0EF23&iid=38B194292C032A66&sid=D0E58B75BFD8E51C&eid=DE12191FBD62783C&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=25