Ab initio cluster calculations for vacancies in bulk Si

被引：36

作者：

Ogut, S

Kim, H

Chelikowsky, JR

机构：

[1] Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis

来源：

PHYSICAL REVIEW B | 1997年 / 56卷 / 18期

关键词：

D O I：

10.1103/PhysRevB.56.R11353

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Atomic and electronic structures of neutral and positively charged monovacancies in bulk Si are investigated from first principles using a cluster method. The calculations are performed in real space on bulk-terminated clusters containing up to 13 shells around the vacancy (approximate to 200 Si atoms). Vacancy-induced atomic relaxations, Jahn-Teller distortions, vacancy wave-function characters, and relaxation and reorientation energies are calculated as a function of the cluster size and compared with available experimental data. Potential-energy surfaces in the two-dimensional space of the relaxation normal modes are presented for neutral and positive charge states of the vacancy. [SO163-1829(97)51242-2].

引用

页码：11353 / 11356

页数：4

共 50 条

[1] Oxygen vacancies in tetragonal ZrO2:: ab initio embedded cluster calculations
Safonov, AA
Bagatur'yants, AA
Korkin, AA
MICROELECTRONIC ENGINEERING, 2003, 69 (2-4) : 629 - 632
[2] Ab initio cluster calculations for adsorption of aluminum and boron atoms on Si(111).
Wang, SW
Radny, MW
Smith, PV
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2000, 220 : U260 - U260
[3] Ab initio calculations of vacancies in SixGe1-x
Dalpian, GM
Venezuela, P
da Silva, AJR
Fazzio, A
APPLIED PHYSICS LETTERS, 2002, 81 (18) : 3383 - 3385
[4] Ab initio cluster calculations for the absorption energies of F and F+ centers in bulk ZnO
Fink, K
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005, 7 (16) : 2999 - 3004
[5] Ab initio cluster calculations of silica surface sites
Murashov, V
JOURNAL OF MOLECULAR STRUCTURE, 2003, 650 (1-3) : 141 - 157
[6] Optical properties of surface and bulk F centers in MgO from ab initio cluster model calculations
Illas, F
Pacchioni, G
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (18): : 7835 - 7841
[7] Ab initio pseudopotential calculations of dopant diffusion in Si
Zhu, J
DEFECTS AND DIFFUSION IN SILICON PROCESSING, 1997, 469 : 151 - 162
[8] Ab initio pseudopotential calculations of dopant diffusion in Si
Zhu, J
COMPUTATIONAL MATERIALS SCIENCE, 1998, 12 (04) : 309 - 318
[9] Ab initio pseudopotential calculations of carbon impurities in Si
Zhu, J
DelaRubia, TD
Mailhiot, C
MICROSTRUCTURE EVOLUTION DURING IRRADIATION, 1997, 439 : 59 - 64
[10] Ab initio pseudopotential calculations of carbon impurities in Si
Zhu, J
DelaRubia, TD
Mailhiot, C
MATERIALS MODIFICATION AND SYNTHESIS BY ION BEAM PROCESSING, 1997, 438 : 33 - 38

← 1 2 3 4 5 →