Multivacancy and its hydrogen decoration in crystalline Si

被引：21

作者：

Akiyama, T ^{[1
]}

Okamoto, Y

Saito, M

Oshiyama, A

机构：

[1] Univ Tsukuba, Inst Phys, Tsukuba, Ibaraki 3058571, Japan

[2] NEC Corp Ltd, Fundamental Res Labs, Tsukuba, Ibaraki 305, Japan

[3] NEC Informat Syst Ltd, Tsukuba, Ibaraki 305, Japan

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS | 1999年 / 38卷 / 12A期

关键词：

density functional theory; multivacancy; magic number; hydrogen decoration; vibration spectra;

D O I：

10.1143/JJAP.38.L1363

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We present first-principles total-energy calculations that reveal microscopic structures of multivacancies in Si and their feasibility of hydrogen incorporation. We find that the hexavacancy Vg and the decavacancy V-10 are stable, and that the stable multivacancies are either free from or fully decorated with hydrogen depending on its chemical potential. We also find that the H-decorated multivacancy is capable of containing an additional H-2 molecule and hereby exhibits peculiar vibration spectra related to the hydrogen.

引用

页码：L1363 / L1365

页数：3

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