摘要
本文主要利用基于密度泛函理论(DFT)的第一性原理计算,理论上预言了高压下LaN的压致结构相变和电子结构的压力效应。计算结果显示LaN在高压下从NaCl结构(B1,空间门外有敲门声Fm3m安丘四中
创业王论坛)转变成CsCl结构(B2,空间Pm3m),并得到了结构转变压力,以及相应能带结构和带隙宽度的影响。 日凌期关键词: 湖南卫视晚间新闻第一性原理;高压;结构相变;NaCl结构;CsCl结构
Abstract
This paper mainly based on the density functional theory ( DFT ) first principles calculation, theoretically predicted LaN under high pressure pressure induced structure transformation and the electronic structure of the pressure effect. The calculation results show the LaN under high pressure from the NaCl structure ( B1, space group Fm3m ) into the CsCl structure ( B2, space group Pm3m ), and obtains the structure change of pressure, and the corresponding energy band structure and band gap width effect.
Keywords: First principles; high pressure; structural transformation; NaCl structure; CsCl structure
框计算
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