Tight-binding calculation of grain boundaries in diamond

被引：14

作者：

Kohyama, M ^{[1
]}

Ichinose, H ^{[1
]}

Ishida, Y ^{[1
]}

Nakanose, M ^{[1
]}

机构：

[1] UNIV TOKYO,DEPT MAT SCI,BUNKYO KU,TOKYO 103,JAPAN

来源：

INTERGRANULAR AND INTERPHASE BOUNDARIES IN MATERIALS, PT 1 | 1996年 / 207-卷

关键词：

tight-binding method; atomic and electronic structure; interfacial energy; diamond thin films; coincidence boundary;

D O I：

10.4028/www.scientific.net/MSF.207-209.261

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Atomic and electronic structures of grain boundaries in diamond have been calculated by using a transferable tight-binding method. The {122} Sigma=9 and {211} Sigma=3 tilt boundaries are dealt with based on atomic models, and results compared with the recent experiments in diamond and the calculations in Si. has been shown that grain boundaries in diamond have fairly large interfacial energies because of the large bond rigidity as compared with those in Si. Presence of three-coordinated sites at the interface has been discussed as compared with the observed electron energy-loss spectra from the Sigma=3 boundary.

引用

页码：261 / 264

页数：4

共 50 条

[21] Improvement of the spin-polarized self-consistent-charge extended Huckel tight-binding method
Kitamura, M
Inoue, K
Chen, H
MATERIALS CHEMISTRY AND PHYSICS, 2000, 62 (02) : 122 - 130
[22] Electronic structures of wurtzite GaN, InN and their alloy Ga1-xInxN calculated by the tight-binding method
Yang, T
Nakajima, S
Sakai, S
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS, 1995, 34 (11): : 5912 - 5921
[23] Study on double defect mode sensing mechanism of air gate photonic crystal based on tight-binding method
Chen, Ying
Shi, Jia
Lu, Bo
Liu, Teng
Dong, Jing
Zhu, Qiguang
Chen, Weidong
Zhongguo Jiguang/Chinese Journal of Lasers, 2015, 42 (05):
[24] Theoretical study of conduction band edge formation in GaP1-xNx alloys using a tight-binding approximation
Yaguchi, H
JOURNAL OF CRYSTAL GROWTH, 1998, 189 : 500 - 504
[25] Ab initio study of grain boundaries in SiC and Si
Kohyama, M
Tanaka, K
INTERGRANULAR AND INTERPHASE BOUNDARIES IN MATERIALS, IIB98, 1999, 294-2 : 231 - 234
[26] X-ray emission spectra of 3C-SiC studied by tight-binding model including d orbitals
Yorikawa, H.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 2011, 184 (07) : 379 - 383
[27] Transferability of the tight-binding total energy parametrization method for carbon:: Application to electronic structural calculations of solid C60
Moriguchi, K
Shintani, A
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS, 1999, 38 (2A): : 787 - 790
[28] Electronic structure of piezoelectric In0.2Ga0.8N quantum dots in GaN calculated using a tight-binding method
Saito, T
Arakawa, Y
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2002, 15 (03) : 169 - 181
[29] Electronic structure calculations of perovskite-type oxides using the self-consistent-charge extended Huckel tight-binding method
Kitamura, M
Chen, H
FERROELECTRICS, 1998, 210 (1-4) : 13 - 29
[30] Structure and Charge States of the Selected Hydrogenated Silicon Clusters Si-2-Si-8 by Non-Conventional Tight-Binding Method
Mukhtarov, A. P.
Normurodov, A. B.
Sulaymonov, N. T.
Umarova, F. T.
Makhkamov, Sh.
JOURNAL OF NANO- AND ELECTRONIC PHYSICS, 2016, 8 (02)

← 1 2 3 4 5 →