First-principles calculations of structural and elastic properties of hexagonal boron nitride

摘要：

The lattice parameters, five independent elastic constants and the bulk modulus B on the applied pressure of hexagonal boron nitride (h-BN) are calculated by using a first-principles pseudopotential method. The calculation results are in good agreement with the experimental and theoretical values. It is found that the most stable structure of h-BN corresponds to the axial ratio c/a of about 2.652.

关键词： First-principles elastic constants h-BN

作者: Liu Xiao Wenjun He Yansheng Yin

作者单位: Institute of Materials Science and Engineering, Ocean university of China, Qingdao, China 266100

会议类型: 国际会议

会议名称: 第二届多功能材料与结构国际会议

会议地点: 青岛

会议语种:英文

页码: 1337-1340

在线出版日期: 2009-10-09（万方平台首次上网日期，不代表论文的发表时间）