Ab initio cluster calculations on point defects in amorphous SiO2

被引：12
|
作者：
Uchino, T [1 ]
机构：
[1] Kyoto Univ, Inst Chem Res, Kyoto 6110011, Japan
来源：
CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE | 2001年 / 5卷 / 06期
关键词：
D O I：
10.1016/S1359-0286(02)00012-8
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Recently, there have been considerable advances in quantum-chemical calculations on clusters of atoms designed to model local defect centers in amorphous materials. In particular, this review attempts to put into perspective the recent calculated results of the point defects in pure and doped a-SiO2, which have attracted renewed attention in view of fabrication of Bragg gratings in optical fibers and waveguides. Recent sophisticated calculations may challenge the conventional models of several defect centers in a-SiO2 (C) 2002 Published by Elsevier Science Ltd.
引用
收藏
页码：517 / 523
页数：7
相关论文
共 50 条
  • [31] Hydrogen and Pb defects at the (111)Si-SiO2 interface:: An ab initio cluster study
    Tuttle, B
    PHYSICAL REVIEW B, 1999, 60 (04) : 2631 - 2637
  • [32] An ab initio investigation of Bi2Se3 topological insulator deposited on amorphous SiO2
    de Oliveira, I. S. S.
    Scopel, W. L.
    Miwa, R. H.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2017, 29 (04)
  • [33] Adsorption of CsCl on porous SiO2 glass surface: experimental results and ab-initio calculations
    Lago, D. C.
    Nunez, M.
    Prado, M. O.
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 2016, 440 : 70 - 75
  • [34] Ab initio molecular dynamics study of SiO2 lithiation
    Abate, Iwnetim Iwnetu
    Jia, Chunjing J.
    Moritz, Brian
    Devereaux, Thomas P.
    CHEMICAL PHYSICS LETTERS, 2020, 739 (739)
  • [35] Dispersion effects in SiO2 polymorphs: An ab initio study
    Hay, Henri
    Ferlat, Guillaume
    Casula, Michele
    Seitsonen, Ari Paavo
    Mauri, Francesco
    PHYSICAL REVIEW B, 2015, 92 (14)
  • [36] The isotypism of BeH2 and SiO2:: an ab initio study
    Hantsch, U
    Winkler, B
    Milman, V
    CHEMICAL PHYSICS LETTERS, 2003, 378 (3-4) : 343 - 348
  • [37] Ab initio study of the effect of hydrogen and point defects on arsenic segregation at Si(100)/SiO2 interfaces -: art. no. 152106
    Ravichandran, K
    Windl, W
    APPLIED PHYSICS LETTERS, 2005, 86 (15) : 1 - 3
  • [38] Ab initio study of point defects in CdF2
    Mattila, T
    Poykko, S
    Nieminen, RM
    PHYSICAL REVIEW B, 1997, 56 (24): : 15665 - 15671
  • [39] Core exciton energies of bulk MgO, Al2O3, and SiO2 from explicitly correlated ab initio cluster model calculations
    Sousa, C
    de Graaf, C
    Illas, F
    PHYSICAL REVIEW B, 2000, 62 (15) : 10013 - 10021
  • [40] Point defects in TiNi-based alloys from ab-initio calculations
    Kulkova, S. E.
    Bakulin, A. V.
    Hu, Q. M.
    Yang, R.
    MATERIALS TODAY-PROCEEDINGS, 2015, 2 : 615 - 618
12345