Transferability of the tight-binding total energy parametrization method for carbon:: Application to electronic structural calculations of solid C60

被引：0

作者：

Moriguchi, K ^{[1
]}

Shintani, A ^{[1
]}

机构：

[1] Sumitomo Met Ind Ltd, Elect Engn Labs, Amagasaki, Hyogo 6600891, Japan

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS | 1999年 / 38卷 / 2A期

关键词：

tight-binding method; carbon; electronic structure; transferability; C-60;

D O I：

10.1143/JJAP.38.787

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We have studied the transferability of the tight-binding total energy parametrization (TBTE) method for carbon, which has been presented by the Naval Research Laboratory group through electronic structural calculations of solid C-60. The TBTE method fails in describing the weak van der Waals interactions among C60 clusters. It has, however, excellent transferability for evaluating electronic properties; thus it is expected to be a new tool for studying diverse carbon systems.

引用

页码：787 / 790

页数：4

共 7 条

[1] Application of the tight-binding method to the elastic modulus of C60 and carbon nanotube
Cai, J
Bie, RF
Tan, XM
Lu, C
PHYSICA B-CONDENSED MATTER, 2004, 344 (1-4) : 99 - 102
[2] Tight-binding model for carbon from the third-generation LMTO method: A study of transferability
Nguyen-Manh, D
Saha-Dasgupta, T
Andersen, OK
BULLETIN OF MATERIALS SCIENCE, 2003, 26 (01) : 27 - 32
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PHYSICAL REVIEW B, 2009, 79 (05):
[4] Electronic structure calculations for MoSe2 using extended Huckel tight-binding method
Galvan, DH
MODERN PHYSICS LETTERS B, 2004, 18 (01): : 35 - 44
[5] Linear-scaling total-energy calculations with the tight-binding Korringa-Kohn-Rostoker Green function method
Zeller, R.
PHILOSOPHICAL MAGAZINE, 2008, 88 (18-20) : 2807 - 2815
[6] Tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system
Amara, H.
Roussel, J. -M.
Bichara, C.
Gaspard, J. -P.
Ducastelle, F.
PHYSICAL REVIEW B, 2009, 79 (01)
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Kitamura, M
Chen, H
FERROELECTRICS, 1998, 210 (1-4) : 13 - 29

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