Dissociation-energy calculations of C-multivacancies in diamond: the density-functional-theory study

被引：0

作者：

Purnawati, Diki ^{[1
]}

Fajariah, Nurul ^{[1
]}

Prayogi, Harmon ^{[1
]}

Bermundo, Juan Paolo ^{[2
]}

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

[2] Nara Inst Sci & Technol, Div Mat Sci, Nara 6300192, Japan

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS | 2023年 / 62卷 / 05期

关键词：

diamond; multivacancies; symmetry; density-functional-theory; LATTICE-CONSTANT; VACANCY; DEPENDENCE; MECHANISM; DEFECTS;

D O I：

10.35848/1347-4065/accda7

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

This work presents a study of the configurational stabilities and atomic geometries of supercell diamond (216 atomic sites) through density functional theory calculations. We build eight C-vacancies configurations consisting of mono-, di-, tri-, tetra-, penta-, hexa-, hepta-, and octavacancies. The atomic geometries of perfect and C-multivacancies diamond are further investigated. The formation and dissociation energies are calculated to analyze the configurational stabilities. The result shows that hexavacancy is the most stable configuration of the diamond C-multivacancies which is mainly caused by the minimum number of the dangling bond.

引用

页数：6

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