Trends on 3d transition metal impurities in diamond

被引：5
|
作者：
Assali, L. V. C. [1 ]
Machado, W. V. M. [1 ]
Justo, J. F. [2 ]
机构：
[1] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil
[2] Univ Sao Paulo, Escola Politecn, BR-05315970 Sao Paulo, Brazil
来源：
PHYSICA B-CONDENSED MATTER | 2009年 / 404卷 / 23-24期
关键词：
Synthetic diamond; Transition metal; Ab initio methods; CENTERS; NICKEL; SITE;
D O I：
10.1016/j.physb.2009.08.109
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We carried out a first principles investigation on the electronic properties and chemical trends of 3d transition metal related impurities in diamond. In terms of formation energy, the interstitial site is considerably more unfavorable than the substitutional or divacancy ones. Going from Ti to Ni, the 3d-related energy levels in the gap become deeper toward the valence band in all three sites. However, in the divacancy one, those levels cross with the divacancy-related ones, such that the electronic property of the center depends on the character of the highest occupied level. (C) 2009 Elsevier B.A. All rights reserved.
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收藏
页码：4515 / 4517
页数：3
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