Charge optimized many-body potential for the Si/SiO2 system

被引：159

作者：

Yu, Jianguo ^{[1
]}

Sinnott, Susan B. ^{[1
]}

Phillpot, Simon R. ^{[1
]}

机构：

[1] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA

来源：

PHYSICAL REVIEW B | 2007年 / 75卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.75.085311

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A dynamic-charge, many-body potential for the Si/SiO2 system, based on an extended Tersoff potential for semiconductors, is proposed and implemented. The validity of the potential function is tested for both pure silicon and for five polymorphs of silica, for which good agreement is found between the calculated and experimental structural parameters and energies. The dynamic charge transfer intrinsic to the potential function allows the interface properties to be captured automatically, as demonstrated for the silicon/beta-cristobalite interface.

引用

页数：13

共 54 条

[1] Allen M. P., 2017, Computer Simulation of Liquids, DOI [10.1093/oso/9780198803195.001.0001, DOI 10.1093/OSO/9780198803195.001.0001]
[2] Environment-dependent interatomic potential for bulk silicon
Bazant, MZ
Kaxiras, E
Justo, JF
[J]. PHYSICAL REVIEW B, 1997, 56 (14) : 8542 - 8552
[3] Ab initio derived augmented Tersoff potential for silicon oxynitride compounds and their interfaces with silicon
Billeter, SR
Curioni, A
Fischer, D
Andreoni, W
[J]. PHYSICAL REVIEW B, 2006, 73 (15):
[4] NEW CLASSICAL-MODELS FOR SILICON STRUCTURAL ENERGIES
BISWAS, R
HAMANN, DR
[J]. PHYSICAL REVIEW B, 1987, 36 (12): : 6434 - 6445
[5] Atomistic structure of the Si(100)-SiO2 interface:: A synthesis of experimental data
Bongiorno, A
Pasquarello, A
[J]. APPLIED PHYSICS LETTERS, 2003, 83 (07) : 1417 - 1419
[6] RELATIONSHIP BETWEEN THE EMBEDDED-ATOM METHOD AND TERSOFF POTENTIALS
BRENNER, DW
[J]. PHYSICAL REVIEW LETTERS, 1989, 63 (09) : 1022 - 1022
[7] Bonding arrangements at the Si-SiO2 and SiC-SiO2 interfaces and a possible origin of their contrasting properties
Buczko, R
Pennycook, SJ
Pantelides, ST
[J]. PHYSICAL REVIEW LETTERS, 2000, 84 (05) : 943 - 946
[8] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
CAR, R
PARRINELLO, M
[J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474
[9] COMPARISON OF SEMIEMPIRICAL POTENTIAL FUNCTIONS FOR SILICON AND GERMANIUM
COOK, SJ
CLANCY, P
[J]. PHYSICAL REVIEW B, 1993, 47 (13) : 7686 - 7699
[10] Polymorphism in silica studied in the local density and generalized-gradient approximations
Demuth, T
Jeanvoine, Y
Hafner, J
Angyán, JG
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, 11 (19) : 3833 - 3874

← 1 2 3 4 5 6 →