Excitonic states in pure and impurity-doped magnesium oxide.
Excitonic states in pure and impurity-doped magnesium oxide.
复制标题
纯氧化镁和杂质掺杂氧化镁中的激子态。
DOI：
10.1103/physrevb.39.12565
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发表时间：
1989
期刊：
影响因子：
--
通讯作者：
Kunz
中科院分区：
文献类型：
--
作者：
Pandey;Zuo;Kunz
采用非限制性Hartree-Fock（UHF）/Icecap（ioniccrystalwithelectroniccluster，automaticprogram）模拟程序，在几种定义明确的模型中研究了纯MgO和阴离子杂质掺杂MgO中的激子态.计算的纯MgO的激发能与实验符合得很好。对S/sup 2/minus//-或Se/sup 2/minus//-掺杂MgO的结果表明，晶格响应需要与缺陷电子结构一致地结合。
Excitonic states in pure and anion-impurity-doped MgO are investigated inseveral well-defined models using unrestricted Hartree-Fock(UHF)/icecap (ionic crystal with electronic cluster,automatic program) simulation procedures. The calculated excitation energies inpure MgO are in excellent agreement with the experiment. The results forS/sup 2/minus//- or Se/sup 2/minus//-doped MgO show quite conclusivelythat the lattice response needs to be consistently incorporated with the defectelectronic structure.