摘要
为准确研究Ti族、V族氮化物晶体结构,调查NaCl结构的金属氮化物的稳定性,采用基于密度泛函理论(DFT)第一性原理超软赝势平面波计算方法,对Ti族、V族氮化物晶体结构进行优化.计算了6种过渡金属元素的单原子能量及其氮化物的晶格常数和结合能.通过计算6种金属元素单晶的结合能和晶格常数获得实验无法测得的单原子能量;通过计算方法获得6种氮化物的晶格常数准确地拟合实验值,相对误差均在5%以下;通过计算6种氮化物结合能获得优化后稳定的NaCl晶体结构.
In order to research the crystal structure of nitrides with Ti and V groups,the stability of nitrides with the rock-salt structure were investigated.The crystal structure of nitrides with Ti and V groups were optimized with the first-principle ultra-soft pseudo potential approach of the plane wave based on the density functional theory(DFT).The single atomic energy of 6 transition metals,and the lattice constant and cohesive energy of nitrides with Ti and V groups were calculated.The single atomic energy of 6 transition metals was obtained by calculating the binding energy and crystal lattice constant and it can not be measured by tests.The lattice constant of 6 nitrides was calculated,which accurately fits with the experimental data,and the relative errors are below 5%.The optimized stability crystal structure of nitrides with the rock-salt structure was then obtained by calculating the binding energy.
出处
《内蒙古科技大学学报》
CAS
2011年第2期123-125,137,共4页
Journal of Inner Mongolia University of Science and Technology
关键词
Ti族、V族氮化物
晶体结构
第一性原理研究
nitrides with Ti and V groups
crystal structure
a first principles calculation
