Electronic structure of F type color center in MgO and optical absorption transition

CHEN Jun

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Electronic structure of F type color center in MgO and optical absorption transition

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- Electronic structure of F type color center in MgO and optical absorption transition
- NUCLEAR TECHNIQUES Issue 2, (2001)
- 作者机构：
  
  1. 中国工程物理研究院流体物理研究所,绵阳,621900
  2. 四川大学物理系,成都,610064
- 作者简介：
- 基金信息：
- DOI：
  CLC： O773
- Published：01 February 2001
- 稿件说明：
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[1]陈军,林理彬,何捷,卢勇,何维.MgO晶体中F型色心的电子结构和光学吸收谱研究[J].核技术,2001(02):89-93.

CHEN Jun. Electronic structure of F type color center in MgO and optical absorption transition[J]. Nuclear techniques, 2001, (2): 89-93.
[1]陈军,林理彬,何捷,卢勇,何维.MgO晶体中F型色心的电子结构和光学吸收谱研究[J].核技术,2001(02):89-93. DOI：

CHEN Jun. Electronic structure of F type color center in MgO and optical absorption transition[J]. Nuclear techniques, 2001, (2): 89-93. DOI：

摘要

运用嵌入原子簇的电荷自洽离散变分方法（ＳＣＣ－ＤＶＭ－Ｘα方法）对ＭｇＯ晶体中Ｆ型色心的电子结构进行了计算，并利用能量最小原理优化了色心格点周围的Ｍｇ，Ｏ离子结构，得到了ＭｇＯ晶体中Ｆ，Ｆ＋和Ｆ２＋心的能带，态密度，并讨论了色心的光学跃迁模式。计算结果表明，Ｆ，Ｆ＋和Ｆ２＋心在ＭｇＯ晶体的禁带中引入了色心能级，Ｆ和Ｆ＋心的光学跃迁能分别是４．６７ｅＶ和４．６６ｅＶ，电子从色心激发态跃迁到导带底需要吸收大的光电子跃迁能量。计算结果与实验结果符合较好，说明计算结果是合理的。

Abstract

The electronic structure of MgO crystal with F type color center has been studied with the relaxation of ions around vacancy by using the SCC -- DVM -- Xa methods. The energy band

bulk density of states and mulliken efficient charge have been calculated. Also

the optic transition model has been discussed. Our calculation results showed that F

F+ and F2+ -- center in MgO crystal introduced defect energy levels in the forbidden gap. The calculated absorption energies for F and F+- center were 4. 67eV and 4. 66eV

respectively. Also

big photoelectron energies were required for F and F+ --centers. The good agreement with experimental data showed the reasonableness of the calculated results.

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