CAJ | 학술논문

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。
채용밀도범함미우이론(DFPT)화모수항안세방법，연구료 CdHg(SCN)4(CMTC)정체적성자태밀도화성자색산보。채용제일포리연구적특수점취양방법，계산료 CMTC 정체적비열용，소득결과여실험결과상부。연구료맥충격광복조시정체광손상적물리궤제，결과표명，증대정체적열용량가제고정체격광손상벌치。
Based on density functional perturbation theory (DFPT)combined with the norm-conser-ving 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.