压力作用下六方钛电子结构和弹性性质的第一性原理计算

通过基于密度泛函理论（DFT）框架下广义梯度近似（GGA）平面波超软赝势法，计算了六方钛在压力作用下的电子结构和弹性性质．结果表明：随着压力的增加，导致状态密度的展宽和状态密度峰值的减小，同时费米面向高能方向移动；计算所得在0GPa下的弹性常数与实验结果相符，说明采用广义梯度近似可合理计算六方金属钛的弹性性质，据此还计算了不同压力下的弹性常数，为六方金属钛的实际应用提供了理论依据．

First Principles Calculations of Electronic Structure and Elastic Constants of Hexagonal Ti Crystal under Pressure

Electronic structure and elastic constants of hexagonal Ti under pressure have been investigated using the plane waves ultrasoft pseudopotential technique based on the density functional theory （DFT）. The calculated results show that the width of density of states increases, the values of density of states peaks decreases and the Fermi moves to the high energy state. The calculated elastic constants under 0 GPa is in good agreement with the experimental data, which indicates that using DFT generalized gradient approximation approach to calculate the elastic properties is reliable. The calculated elastic properties under different pressures offer a theoretical basis for the application of hexagonal Ti.