铀的弹性、能带结构和光学常数的第一性原理计算

First-principles study of elastic,band structure and optical properties of uranium

采用密度泛函理论,赝势平面波方法计算了金属铀α相的晶体结构,弹性常数,体模量,电子能带结构和光学常数(折射率n和消光系数k)等.其中,铀的晶格参数,弹性常数和体模量等与实验及其它第一性原理计算结果十分吻合.计算得到了铀的光学常数,与实验结果作了对比并进行了分析说明.

We report first principle calculation using plane-wave pseudopotential technique in density -functional theory to investigate the crystal structure、elastic constants、bulk modulus、band structure and optical constants of uranium .Calculated structural properties、bulk modulus and elastic constants compare very favorably with experimental data and other first principle calculations.The calculated optical constants of uranium are compared with experiment data and the contrast is discussed.