Environment-Dependent Tight-Binding Model for Molybdenum

1997 ◽  
Vol 491 ◽  
Author(s):  
H. Haas ◽  
C. Z. Wang ◽  
M. Fähnle ◽  
C. Elsässer ◽  
K. M. Ho
Keyword(s):  
Ab Initio ◽  
Surface Properties ◽  
Tight Binding ◽  
Experimental Results ◽  
Hamiltonian Matrix ◽  
Tight Binding Model ◽  
Repulsive Potential ◽  
Binding Model

ABSTRACTA transferable orthogonal tight-binding model for molybdenum is developed which goes beyond the traditional two-center approximation. The elements of the Hamiltonian matrix as well as the repulsive potential are allowed to depend on the environment. Several bulk, atomic defect and surface properties are calculated and compared with ab-initio data and experimental results to check the accuracy of the model.

scholarly journals Ab initio four-band Wannier tight-binding model for generic twisted graphene systems

2021 ◽  
Vol 104 (8) ◽  
Author(s):  
Jin Cao ◽  
Maoyuan Wang ◽  
Shi-Feng Qian ◽  
Cheng-Cheng Liu ◽  
Yugui Yao
Keyword(s):  
Ab Initio ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model ◽  
Twisted Graphene

A Tight-Binding Model for Molecular Dynamics of Carbon-Hydrogen Systems

1994 ◽  
Vol 358 ◽  
Author(s):  
G. Kopidakis ◽  
C.Z. Wang ◽  
C.M. Soukoulis ◽  
K.M. Ho
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Tight Binding ◽  
Carbon Clusters ◽  
Vibrational Properties ◽  
Tight Binding Model ◽  
Binding Model ◽  
Hydrocarbon Molecules ◽  
Hydrogen Systems

ABSTRACTA model for studying carbon-hydrogen systems with molecular dynamics (MD) is developed based on an empirical tight-binding approach for the calculation of the interatomic forces. The parameters involved are obtained by fitting to the structure of methane. The transferability of the model is tested by reproducing accurately several electronic, structural, and vibrational properties of hydrocarbon molecules. Ab initio results on carbon clusters with hydrogen are compared with the results obtained with our model.

Effects of the Tangentially Directed C-σ Orbital on the Conduction-Band Electronic Structure of the Simple-Cubic Na2CsC60

1998 ◽  
Vol 12 (19) ◽  
pp. 1985-1991
Author(s):  
Jing Lu ◽  
Xinwei Zhang ◽  
Xiangeng Zhao ◽  
Liyuan Zhang
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Conduction Band ◽  
Tight Binding ◽  
The Body ◽  
Tight Binding Model ◽  
Body Centered Cubic ◽  
Binding Model ◽  
Simple Cubic ◽  
Orbital Approximation

The conduction-band electronic structure of the simple-cubic (sc) Na 2 CsC 60 in different molecular orientational states is studied with a tight-binding model in which both the radially directed C-pπ orbital and tangentially directed C-σ orbital are considered. The obtained results are basically in agreement with the previous ones induced by the radially directed C-pπ orbital approximation. This implies that the conduction-band electronic structure of Na 2 CsC 60 is dominated by the radially directed C-pπ orbital. Both the valence and conduction band of the body-centered-cubic (bcc) K 6 C 60 obtained from this tight-binding model are also comparable to the existing ab initio ones.

scholarly journals Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model

AIP Advances ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 015127
Author(s):  
Qiuyuan Chen ◽  
Jiawei Chang ◽  
Lin Ma ◽  
Chenghan Li ◽  
Liangfei Duan ◽  
...  
Keyword(s):  
Tight Binding ◽  
Optoelectronic Properties ◽  
Tight Binding Model ◽  
Binding Model ◽  
One Dimensional

Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model

2021 ◽  
Vol 154 (16) ◽  
pp. 164115
Author(s):  
Rebecca K. Lindsey ◽  
Sorin Bastea ◽  
Nir Goldman ◽  
Laurence E. Fried
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model
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