Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate

被引：12

作者：

Jia, Yongchao ^{[1
]}

Miglio, Anna ^{[1
]}

Gonze, Xavier ^{[1
]}

Mikami, Masayoshi ^{[2
]}

机构：

[1] Catholic Univ Louvain, European Theoret Spect Facil, Inst Condensed Matter & Nanosci, Chemin Etoiles 8,Bte L07-03-01, B-1348 Louvain La Neuve, Belgium

[2] Mitsubishi Chem Corp, Yokohama R&D Ctr, Funct Mat Design Lab, Aoba Ku, 1000 Kamoshida Cho, Yokohama, Kanagawa 2278502, Japan

来源：

JOURNAL OF LUMINESCENCE | 2018年 / 204卷

关键词：

Scintillator; Oxygen vacancy; Luminescence; Ab-initio calculation; ELECTRONIC-STRUCTURE CALCULATIONS; INTRINSIC TRAPPING SITES; AUGMENTED-WAVE METHOD; RARE-EARTH; LSO-CE; CRYSTALS; PSEUDOPOTENTIALS; 1ST-PRINCIPLES; SCINTILLATORS; LUMINESCENCE;

D O I：

10.1016/j.jlumin.2018.08.039

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

We study from first principles the stability of neutral and charged oxygen vacancies in lutetium oxyorthosilicate, Lu2SiO5, as well as its possible modification due to the presence of Ce3+, as present in commercial scintillators. We show that the neutral oxygen vacancy with the lowest formation energy forms at the oxygen sites within the [SiO4] tetrahedra instead of the interstitial oxygen site bonded exclusively to lutetium atoms. The discrepancy with a previous study is attributed to the quality of the pseudopotential. Support for these results is found by performing a bonding analysis of the oxygen sites, as well as oxygen vacancy calculations in the iso-structural Y2SiO5 compound. In addition, we find that the incorporation of Ce3+ ion does not affect the stability of oxygen vacancies in Lu2SiO5.

引用

页码：499 / 505

页数：7

共 42 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].