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PtN_2的结构和力学性质的第一性原理计算
  • ISSN号：1000-3290
  • 期刊名称：《物理学报》
  • 时间：0
  • 分类：O613.4[理学—无机化学;理学—化学]
  • 作者机构：[1]四川师范大学物理与电子工程学院,成都610066, [2]四川大学原子与分子物理研究所,成都610064
  • 相关基金：国家自然科学基金（批准号10676025）资助的课题
作者： 李德华[1], 朱晓玲[1], 苏文晋[1], 程新路[2]
关键词： PtN2, 第一性原理, 力学性质, PtN_2, first-principles, mechanical properties
中文摘要：

采用平面波赝势密度泛函理论方法计算了PtN2的坐标、平衡态的晶格常数、体弹模量、剪切模量和弹性常数,计算结果与已有的实验值和理论值符合较好.通过能量与体积曲线,可知STAA结构比黄铁矿结构具有更低的能量.根据计算结果和Pugh提出的经验判据,PtN2是易脆的硬物质,随着压强增加PtN2的脆性逐渐过渡到延性.两种结构的能带结构和态密度表明了黄铁矿结构的PtN2是半导体而STAA结构的PtN2是导体.

英文摘要：

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 conclusion that the PtN_2 is a very hard and fragile material. But when the pressure increases, the PtN_2 becomes malleable gradually. It is revealed that the pyrite structure of the PtN_2 is a semicond uctor and the ST_AA structure of the PtN_2 is a conductor by analyzing their density of states and band structure.

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期刊信息
  • 《物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国物理学会 中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京603信箱(中国科学院物理研究所)
  • 邮编：100190
  • 邮箱：apsoffice@iphy.ac.cn
  • 电话：010-82649026
  • 国际标准刊号：ISSN：1000-3290
  • 国内统一刊号：ISSN：11-1958/O4
  • 邮发代号:2-425
  • 获奖情况:
  • 1999年首届国家期刊奖,2000年中科院优秀期刊特等奖,2001年科技期刊最高方阵队双高期刊居中国期刊第12位
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  • 被引量:49876