Ab initio calculations of pure and Co+2-doped MgF2 crystals

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

卷:470

Article

Usseinov, A. B.¹  Gryaznov, D.²  Popov, A., I^1,2  Kotomin, E. A.²  Seitov, D.³  Abuova, F.¹  Nekrasov, K. A.³  Akilbekov, A. T.¹ 

[1] LN Gumilyov Eurasian Natl Univ, Munaitpassov Str 5, Nur Sultan 0100008, Kazakhstan

[2] Univ Latvia, Inst Solid State Phys, 8 Kengaraga Str, LV-1063 Riga, Latvia

[3] Ural Fed Univ, Ekaterinburg, Russia

关键词: MgF2;    Cobalt dopant;    Ab initio;    Fluoride;   

DOI  :  10.1016/j.nimb.2020.02.038

来源: Elsevier

【 摘 要 】

Ab initio calculations of the atomic, electronic and vibrational structure of a pure and Co+2 doped MgF2 crystals were performed and discussed. We demonstrate that Co+2 (3d(7)) ions substituting for Mg is in the high spin state. In particular, the role of exact non-local exchange is emphasized for a proper reproduction of not only the band gap but also other MgF2 bulk properties. It allows us for reliable estimate of the dopant energy levels position in the band gap, and its comparison with the experimental data. Thus, the present ab initio calculations and experiment data demonstrate that the Co+2 ground state level lies at approximate to 2 eV above the valence band top.

【 授权许可】

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