Computer modelling of Bi12SiO20 and Bi4Si3O12: Intrinsic defects and rare earth ion incorporation

被引：3

作者：

Rezende, Marcos V. dos S. ^{[1
]}

Paschoal, Carlos W. A. ^{[2
]}

Valerio, Mario E. G. ^{[3
]}

Jackson, Robert A. ^{[4
]}

机构：

[1] Univ Fed Sergipe, Dept Phys, Grp Funct Nanomat, BR-49100000 Sao Cristovao, SE, Brazil

[2] Univ Fed Ceara, Dept Phys, BR-65455900 Fortaleza, CE, Brazil

[3] Univ Fed Sergipe, Dept Phys, BR-49100000 Sao Cristovao, SE, Brazil

[4] Keele Univ, Sch Chem & Phys Sci, Keele ST5 5BG, Staffs, England

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2020年 / 292卷

关键词：

Computer simulations; Intrinsic defects; BSO; BISMUTH-GERMANATE; DIELECTRIC-PROPERTIES; NEUTRON-DIFFRACTION; DOPED BI12SIO20; CRYSTALS; BSO; BGO; BI4GE3O12; GROWTH; SPECTROSCOPY;

D O I：

10.1016/j.jssc.2020.121608

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Defect properties of Bi12SiO12 and Bi4Si3O12 compounds were investigated using atomistic computer modelling techniques based on energy minimisation. Interatomic potentials obtained by empirical fitting reproduce the lattice parameters for both materials and the available elastic and dielectric constants with reasonable accuracy. The relative stability of the phases and the intrinsic defects of both phases are predicted. A new methodology is used for calculating solution energies for rare earth doping which takes doping concentration into account.

引用

页数：7

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