Vol.5 No.2 (February 2015)
Quasiparticle Band Structure and Optical Absorption Spectrum of Alkaline-Earth Oxide CaO
准粒子能带； 密度泛函理论； 局域密度近似； GW修正； 电子-空穴相互作用； 光吸收谱； Bethe-Salpeter方程； Quasiparticle Band Structure； Density-Functional Theory； Local Density Approximation； GW Corrections； Electron-Hole Interaction； Optical Absorption Spectra； Bethe-Salpeter Equation
This paper reports the quasiparticle band structure and the optical absorption spectrum of alka-line-earth metal oxide CaO, using many-body perturbation theory. The quasiparticle band structure is calculated within the GW approximation. Taking the electron-hole interaction into consideration, electron-hole pair states and optical excitations are obtained by solving the Bethe-Salpeter equation for the electron-hole two-particle Green function. The calculated band gap for CaO is 7.3 eV, which is in good agreement with the experimental results of 7.1 eV. The theoretical result of optical absorption spectrum for CaO is also in agreement with the experimental data. In particular, the calculated excitation energy for the lowest exciton peak in the optical absorption spectrum of CaO reproduces the corresponding experimental result very well.
潘 播 , 王能平 (2015) 碱土金属氧化物CaO的准粒子能带及光吸收谱。 应用物理， 5， 9-16. doi: 10.12677/APP.2015.52002
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