ABSTRACT

MgF₂ is a compound that is transparent to the full spectrum from UV to IR and is a good candidate for UV applications. Structural, optical, electronic and elastic properties of MgF₂ compounds in the three phases in which our materials may crystallize have been studied using the linearized full potential self-consistent plane wave (FLAPW) method with Wu-Cohen generalized gradient approximation (WC-GGA) and modified Becke–Johnson potentials. The most remarkable is the similarity between the properties of the three phases at all levels (gaps, optical constants). A comparison of our outcomes with the literature indicates great agreement.

中文翻译：

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氟化镁的物理性质：FPLAPW 方法

摘要

MgF ₂是一种对从紫外到红外的全光谱透明的化合物，是紫外应用的良好候选者。使用线性化全势自洽平面波 (FLAPW) 方法和 Wu-Cohen 广义梯度近似 (WC-GGA) 研究了 MgF 2 化合物在我们的材料可能结晶的三相中的结构、光学、电子和_弹性性质）和修正的贝克-约翰逊势。最引人注目的是三相在各个层面上的性质（间隙、光学常数）之间的相似性。我们的结果与文献的比较表明非常一致。