First-principles Density Functional Study of Nickel and Nickel-complex in Diamond

Authors

  • A. M. Gsiea Department of Physics, Faculty of Education, University of Tripoli, Tripoli, Libya
  • 2M. K. Atumi Department of Physics, Faculty of Education, University of Tripoli, Tripoli, Libya
  • J. P. Goss School of Electric, Electronic and Computer Engineering, Newcastle University, Newcastle upon Tyne, UK
  • P. R. Briddon School of Electric, Electronic and Computer Engineering, Newcastle University, Newcastle upon Tyne, UK
  • F. A. Gsiea Computer Department, College of Electronic Technology, Tripoli, Libya.

Keywords:

Diamond, DFT, Defects, Nickel

Abstract

Diamond is an attractive material for scientists due to its excellent physical and electrical properties. It can be utilised in optical devices for ultraviolet light emission and in electronic devices for high power and high frequency applications. We present a first-principles density functional theory study of nickel impurities in diamond. The atomic structures, formation and transition energies, and hyperfine parameters of nickel interstitial, substitutional, and related defects were computed using ab initio total energy methods. Our calculations, based on local density functional theory, are in agreement with other interpretations, particularly regarding electron paramagnetic resonance, and transition energies of nickel in diamond.

 

يعتبر الماس مادة جذابة للعلماء لما له من خصائص فيزيائية و كهربائية ممتازة. يمكن استخدامه في الأجهزة البصرية لانبعاث الضوء فوق البنفسجي وفي الأجهزة الإلكترونية ذات التطبيقات الطاقة العالية و التردد العالي. نقدم دراسة شائبة النيكل في الالماس باستخدام  نظرية كثافة الدالة. التركيب البلوري، معلومات الطاقة، مستويات الانتقال الالكتروني والرنين البارامغناطيسي الإلكتروني تم دراستهم  لجميع الشوائب الخلالية والاستبدالية والشوائب ذات الصلة المحتملة تكوينها. توافقت حساباتنا المتحصل عليها و المستندة إلى نظرية كثافة الدالة مع تفسيرات أخرى، خاصة فيما يتعلق بالرنين المغنطيسي الإلكتروني، والطاقات الانتقالية للنيكل في الماس.

Author Biographies

A. M. Gsiea, Department of Physics, Faculty of Education, University of Tripoli, Tripoli, Libya

Department of Physics, Faculty of Education, University of Tripoli, Tripoli, Libya

2M. K. Atumi, Department of Physics, Faculty of Education, University of Tripoli, Tripoli, Libya

Department of Physics, Faculty of Education, University of Tripoli, Tripoli, Libya

J. P. Goss, School of Electric, Electronic and Computer Engineering, Newcastle University, Newcastle upon Tyne, UK

School of Electric, Electronic and Computer Engineering, Newcastle University, Newcastle upon Tyne, UK

P. R. Briddon, School of Electric, Electronic and Computer Engineering, Newcastle University, Newcastle upon Tyne, UK

School of Electric, Electronic and Computer Engineering, Newcastle University, Newcastle upon Tyne, UK

F. A. Gsiea, Computer Department, College of Electronic Technology, Tripoli, Libya.

Computer Department, College of Electronic Technology, Tripoli, Libya.

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Published

2024-06-29

Issue

Vol. 1 No. 19 (2024): العدد التاسع عشر يونيو 2024

Section

Articles
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