基于密度泛函理论,采用平面波赝势和BFGS法计算研究了金红石相MgH2电子结构性质和线性光学性质.基态下,金红石相MgH2晶体具有良好的弹性力学稳定性,基本结构参数与实验值及其其他理论值符合得较好.Mulliken电荷分布和集居数分析发现:金红石相MgH2晶体中电荷主要从Mg原子向H原子转移,电荷总数主要来源于Mg2p态电子和H1s态电子,金红石相MgH2属于共价键和离子键混合型化合物.结合电子性质和频率相关介电函数ε(ω)计算研究了金红石相MgH2的介电函数、线性吸收系数、复折射率及消光系数、反射率和能量损失谱,结果表明:金红石相MgH2的主要吸收区间位于紫外光区;24.88~42.35 eV能量区间金红石相MgH2具有很强的透过性;高频情况下,金红石相MgH2具有极高的反射率.
Based on the density functional theory, electronic and optical properties of rutile-MgH2 have been investigated using the plane-wave pseudopotential and BFGS approaches.At ground state, rutile-MgH2 crystal has good elasticity stability.The calculated equilibrium structural parameters are in excellent agreement with the experimental and other theoretical results.Mulliken population analysis of rutile-MgH2 indicates that the charge transfers are from Mg to H.The total charge is mainly derived from the Mg2p and H 1s states, and rutile-MgH2 is mixture bonding material (covalent+ionic bond).Combing with the electronic properties and frequency-dependent dielectric function ε(ω), the dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity and loss function of rutile-MgH2 were calculated and investigated in detail.Results indicate that the main absorption ranges of rutile-MgH2 are located in ultraviolet region, rutile-MgH2 has a very strong permeability between 24.88 and 42.35 eV, and in high frequency case, it has a very high reflectivity.
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