四川大学学报（自然科学版）2011，Vol.48Issue(3)：660-664,5.DOI:10.3969/j.issn.0490-6756.2011.03.033
CdGeAs2晶体红外双折射率和吸收系数的第一原理计算
The first-principle calculation of infrared birefringence and absorption of CdGeAs2 crystal
摘要
Abstract
Using local density approximation (LDA) within the first-principles of plane wave pseudo-potential method based upon the density function theory (DFT), the dielectric function of CdGeAs2 crystal was calculated. The infrared refractive index ne, no, birefringence Δn and static dielectric constant ε(0) were obtained. The calculated results were in agreement with the experimental values. The IR-absorption of CdGeAs2 crystal was also calculated. The calculated values and the experimental IR-transmittance were compared and matched well. The results have practical values in CdGeAs2 crystal's quality improvement and application.关键词
CdGeAs2晶体/红外非线性光学/密度泛函理论/介电函数/双折射率/吸收系数Key words
CdGeAs2 crystal/ infrared nonlinear optical/ density function theory/ dielectric function/ birefringence/ absorption分类
数理科学引用本文复制引用
杜文娟,朱世富,赵北君,何知宇,张熠,张顺如,虞游..CdGeAs2晶体红外双折射率和吸收系数的第一原理计算[J].四川大学学报（自然科学版）,2011,48(3):660-664,5.基金项目
国家自然科学基金重点项目(50732005) （50732005）
国家863计划课题(2007AA03Z443) （2007AA03Z443）
