摘要
采用密度泛函微扰理论(DFPT)和模守恒贋势方法,研究了CdHg(SCN)4(CMTC)晶体的声子态密度和声子色散谱.采用第一布里渊区的特殊点取样方法,计算了CMTC晶体的比热容,所得结果与实验结果相符.研究了脉冲激光辐照时晶体光损伤的物理机制,结果表明,增大晶体的热容量可提高晶体激光损伤阀值.
Based on density functional perturbation theory（DFPT）combined with the norm-conserving pseudopotential method,the phonon density of states and phonon dispersion spectrum of CMTC crystal are obtained.By using the special point sampling method within the first Brillouin zone,the heat capacity of CMTC crystal is calculated,which is consistent with the experimental value.We discussed the physical mechanisms of light damage as pulse laser irradiation,and the results show that crystal laser damage threshold increases with heat capacity.
出处
《内蒙古师范大学学报（自然科学汉文版）》
CAS
北大核心
2014年第4期421-424,共4页
Journal of Inner Mongolia Normal University(Natural Science Edition)
基金
国家自然科学基金资助项目(51372140)
中国石油大学(北京)基础学科研究基金(01JB0169)
关键词
CMTC晶体
密度泛函理论
声子谱
热容量
激光损伤
CMTC crystal
density functional perturbation theory
phonon structure
heat capacity
laser damage
