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    • First principles study of structural, elastic, mechanical and electronic properties of nitrogen-doped cubic diamond

      E GULER S UGUR M GULER G UGUR

      Volume 44 Published: 3 February 2021 Article ID 0001

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      https://www.ias.ac.in/article/fulltext/boms/044/0001

    • Keywords

       

      Diamond; doping; DFT; electronic; elastic; mechanical.

    • Abstract

       

      We report the structural, elastic, mechanical and electronic properties of nitrogen (N)-doped cubic diamond up to 25%N doping concentrations in the steps of 5%N dopant. Our calculations were performed with the generalizedgradient approximation functional of density functional theory with the Perdew–Burke–Ernzerhof exchange–correlation energy through virtual crystal approximation. Cubic diamond shows a structural stability up to 15%N doping and it becomes instable above this dopant concentration. The changes for the typical cubic elastic constants, bulk, shear and Young’s moduli, Poisson ratio, anisotropy, Pugh ratio, Kleinman parameter and electronic band structures of cubic diamond vs. applied doping percentages were also evaluated. The obtained results for these parameters were found to bestrictly dependent on the dopant concentration. Although cubic diamond is a well-known insulator, it displays a metallic character even under the doping of 5%N and keeps this trend for higher doping concentrations.

    • Author Affiliations

       

      E GULER1 S UGUR2 M GULER1 G UGUR2

      1. Department of Physics, Ankara Hacı Bayram Veli University, 06900 Ankara, Turkey
      2. Department of Physics, Gazi University, 06500 Ankara, Turkey

    • Dates

       
      Published
      3 February 2021
      Manuscript received
      15 June 2020
      Accepted
      20 July 2020
      Final version published online
      3 February 2021

  • Bulletin of Materials Science | News

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    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

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