Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden.
J Phys Condens Matter. 2010 Nov 10;22(44):445402. doi: 10.1088/0953-8984/22/44/445402. Epub 2010 Oct 22.
A theoretical study of the structural, electronic, optical and lattice dynamical properties of SrCl(2) in the cubic fluorite structure has been performed using first-principles calculations. The calculated ground state and elastic properties are in good agreement with the experiments. The calculated band gap is underestimated within the generalized gradient approximation for the exchange and correlation functional. GW calculations have been performed in order to improve the band gap and good agreement with the experiment is obtained. The phonon dispersion relations are discussed in detail in addition to the ground state and elastic properties. Also, the optical properties are computed with DFT corrected by the GW approximation.
采用第一性原理计算方法研究了立方萤石结构 SrCl(2) 的结构、电子、光学和晶格动力学性质。计算的基态和弹性性质与实验结果吻合良好。对于交换相关泛函，广义梯度近似下的计算能带隙被低估。为了提高能带隙，进行了 GW 计算，并与实验结果取得了很好的一致。除了基态和弹性性质外，还详细讨论了声子色散关系。此外，还使用 DFT 与 GW 修正相结合的方法计算了光学性质。
