Proof of the thermodynamical stability of the E′ center in SiO2

被引:42
作者
Carbonaro, CM
Fiorentini, V
Bernardini, F
机构
[1] INFM, I-09042 Monserrato, CA, Italy
[2] Univ Cagliari, Dipartimento Fis, I-09042 Monserrato, CA, Italy
关键词
D O I
10.1103/PhysRevLett.86.3064
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The El center is a paradigmatic radiation-induced defect in SiO2 whose peculiar EPR and hyperfine activity has been known for over 40 years. This center has been traditionally identified with a distorted, positively charged oxygen vacancy V-O(+). However, no direct proof of the stability of this defect has ever been provided, so that its identification is still largely incomplete. Here we prove directly that distorted V-O(+) is metastable and that it satisfies the key requirements for its identification as E ', such as thermal and optical response, and activation-deactivation mechanisms.
引用
收藏
页码:3064 / 3067
页数:4
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共 20 条
[1]  
ARNDT J, 1988, PHYSICS TECHNOLOGY A
[2]   Structure and hyperfine parameters of E'(1) centers in a-quartz and in vitreous SiO2 [J].
Boero, M ;
Pasquarello, A ;
Sarnthein, J ;
Car, R .
PHYSICAL REVIEW LETTERS, 1997, 78 (05) :887-890
[3]   Ab initio study of oxygen vacancies in alpha-quartz [J].
Carbonaro, CM ;
Fiorentini, V ;
Massidda, S .
JOURNAL OF NON-CRYSTALLINE SOLIDS, 1997, 221 (01) :89-96
[4]   OXYGEN VACANCY MODEL FOR E'/1 CENTER IN SIO2 [J].
FEIGL, FJ ;
FOWLER, WB ;
YIP, KL .
SOLID STATE COMMUNICATIONS, 1974, 14 (03) :225-229
[6]   Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186
[7]   ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].
KRESSE, G ;
HAFNER, J .
PHYSICAL REVIEW B, 1993, 47 (01) :558-561
[8]   Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50
[9]  
LESLIE M, 1985, J PHYS C SOLID STATE, V18, P973, DOI 10.1088/0022-3719/18/5/005
[10]   PERIODIC BOUNDARY-CONDITIONS IN AB-INITIO CALCULATIONS [J].
MAKOV, G ;
PAYNE, MC .
PHYSICAL REVIEW B, 1995, 51 (07) :4014-4022