摘要
基于密度泛函理论的第一性原理的Vienna Ab initio Simulation Package(VASP)软件系统研究了Mg7TMH16(TM=Sc,Ti,V,Y,Zr,Nb)的晶体结构和电子性能.分析了结合能和形成焓,计算得到的结合能显示Mg7TiH16和Mg7NbH16的稳定性最强,形成焓的变化表明Mg7TMH16具有比MgH2更低的分解温度,电子态密度显示Mg7TMH16表现出明显的金属特性.
Theoretical studies of structures,cohesive energies,reaction enthalpies and densities of states （DOSs） of Mg7TMH16 （TM=Sc,Ti,V,Y,Zr,Nb） compounds are performed using the first-principles method based on the density functional theory in the generalized gradient approximation.The cohesive energies are calculated to analyze the stability,and the formation abilities of Mg7TiH16 and Mg7NbH16 are stronger than others.The obtained formation enthalpy for hydride Mg7TMH16 is used to investigate the possible pathways of formation reaction.The calculated formation enthalpy changes show that the decomposition temperature of Mg7TMH16 is lower than that of MgH2.The electronic DOSs reveal that all the hydrides studied here exhibit metallic characteristics.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2011年第11期520-525,共6页
Acta Physica Sinica
基金
国家自然科学基金(批准号:50971058)
湖南省教育厅优秀青年基金(批准号:09B021
10B022)资助的课题~~
