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首页> 外文期刊>Physical review >First-principles Calculations Of Oxygen-vacancy Dipoles And Hydrogen Impurities In Srf_2
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First-principles Calculations Of Oxygen-vacancy Dipoles And Hydrogen Impurities In Srf_2

机译：Srf_2中氧空位偶极子和氢杂质的第一性原理计算

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摘要

The electronic and atomic properties of oxygen-vacancy dipoles and hydrogen impurities, which are important types of point impurities in the alkaline-earth fluoride SrF_2, are calculated. The band gap of SrF_2 for four different arrangements of O_v dipoles is found at 11.3 eV when calculated with the hybrid B3PW (which is Becke's exchange functionals using Becke's three-parameter method combined with the nonlocal correlation functional of Perdew and Wang) method and is essentially the same as in the perfect SrF_2 crystal. On the basis of the calculated density of states the nature of the defect bands in the band structure can be well understood. In addition two kinds of hydrogen impurities (H_s~-,H_i~0) are also calculated with the B3PW method. We present the corresponding electronic structure and calculate the hyperfine constants at the H_i~0 impurity, which exhibits an unpaired electron, and at its nearest-neighbor fluorine atoms. Our results agree well with the experimental data.
机译：计算了碱土金属氟化物SrF_2中点杂质的重要类型-氧空位偶极子和氢杂质的电子和原子特性。当使用混合B3PW（这是使用Becke的三参数方法结合Perdew和Wang的非局部相关函数的Becke交换函数）计算出的O_v偶极子的四个不同排列时，SrF_2的带隙为11.3 eV。与完美的SrF_2晶体相同。基于所计算的状态密度，可以很好地理解能带结构中缺陷带的性质。此外，还使用B3PW方法计算了两种氢杂质（H_s〜-，H_i〜0）。我们给出了相应的电子结构，并计算了在H_i〜0杂质（其显示未成对电子）及其最邻近的氟原子处的超精细常数。我们的结果与实验数据吻合良好。

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