高压物理学报Issue(5)：545-550,6.DOI:10.11858/gywlxb.2014.05.006
镧系氮化物压致结构相变的第一性原理计算
First-Principles Calculations of Pressure-Induced Phase Transition of Lanthanide Mononitrides
摘要
Abstract
T he pressure-induced structure transformation and lattice parameters of lanthanide mononi-trides were investigated using first-principles calculations based on density function theory .The effect of the 4 f electrons spin polarization on the pressure-induced phase transition for lanthanide mononi-trides was analyzed .The results show that 4 f electrons spin polarization produces a tremendous influ-ence on the pressure-induced structural transformation for GaN ,TbN ,DyN ,HoN and ErN ,while the effect is quite small for other lanthanide mononitrides .关键词
镧系氮化物/压致结构相变/第一性原理计算Key words
lanthanide mononitrides/the pressure-induced structure transition/first-principles calculations分类
数理科学引用本文复制引用
杨晓翠,赵衍辉,罗香怡,肖俊平..镧系氮化物压致结构相变的第一性原理计算[J].高压物理学报,2014,(5):545-550,6.基金项目
吉林省教育厅“十一五”科学技术研究项目 （）
