Vibrational effect on vacancy concentration in diamond: The density-functional-theory calculation

被引：5

作者：

Fatomi, Zohan Syah ^{[1
]}

Nugraheni, Ari Dwi ^{[1
]}

Sholihun ^{[1
]}

机构：

[1] Univ Gadjah Mada, Fac Math & Nat Sci, Dept Phys, Computat Phys Res Grp, Sekip Utara BLS 21, Yogyakarta 55281, Indonesia

来源：

COMPUTATIONAL CONDENSED MATTER | 2022年 / 32卷

关键词：

Diamond; Formation energy; Phonon DOS; Vacancy concentration; NEUTRAL VACANCY; DEFECTS; MECHANISM; NITROGEN; SILICON;

D O I：

10.1016/j.cocom.2022.e00708

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The vacancy concentration of the C-vacancy in diamond has been calculated using the density functional theory (DFT). Supercells containing up to 512 atomic sites are used to model the vacancy system. We calculate the formation energy, phonon density of states (P-h-DOS), and vacancy concentration. The vibrational contribution is considered in the calculation of vacancy concentration. The calculated formation energy is 6.76 eV with the symmetry of D2d. From the phonon calculation, the Ph-DOS is softened on the vacancy side, significantly contributing to the vacancy concentration up to 106 times from that ignoring the vibrational effect.

引用

页数：5

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