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摘要
A theoretical study of the structural, electronic, optical and lattice dynamical properties of SrCl2 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.
- 出版日期2010-11-10
