First-principles study of the structural, electronic and optical properties of MgF 2
作者： A. Arroussi , M. Ghezali
DOI: 10.1016/J.IJLEO.2018.03.010
关键词: Phase transition 、 Work (thermodynamics) 、 Molecular physics 、 Ranging 、 Density functional theory 、 Infrared 、 Similarity (network science) 、 Spectrum (functional analysis) 、 Materials science 、 Ultraviolet
摘要: Abstract MgF2 is a compound, which transparent for the entire spectrum ranging from ultraviolet to infrared good candidate applications. In this work, we have studied structural, electronic and optical properties of by first principles method FP-LMTO based on density functional theory DFT in three phases our material likely crystallize. We also verified phase transitions. The most remarkable similarity between at all levels (gaps, constants, ionicity). comparison results literature has shown satisfactory agreement.
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