TiN材料电子结构的模拟计算  

The calculation of electronic structure of TiN

作　　者：刘迎娣[1] 汪家升[1] 汪三五 

机构地区：[1]北京交通大学理学院,100044 [2]Department of Physics and Engineering Physics,University of Tulsa

出　　处：《中国科技信息》2008年第13期40-41,共2页China Science and Technology Information

摘　　要：本文基于密度泛函理论(DFT)和广义梯度近似(GGA),应用VASP对TiN进行了第一性原理计算。在优化其晶格常数的基础上计算得到了TiN的能带结构和态密度图,同时也对TiN的结合能进行了计算,其结果与实验值及其它的计算结果基本一致。The first--principle calculation results are reported in this paper using VAmP based on the density functional theory （DFT） and generalized gradient approximation （GGA） for TiN. The band-structure and density of state （DOS） are calculated using the optimized lattice constant. The cohesive energy are also calculated. Our calculations are compared with experimental values or other theoretical results, It shows that our calculatiuns are in good agreement with the reported experimental or theoretical values.

关 键 词：TIN 电子结构 结合能 

分 类 号：TM28[一般工业技术—材料科学与工程]