Ab initio
 four-band Wannier tight-binding model for generic twisted graphene 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.

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Electronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater–Koster Tight-Binding Model

Applied Sciences ◽

10.3390/app6100284 ◽

2016 ◽

Vol 6 (10) ◽

pp. 284 ◽

Cited By ~ 26

Author(s):

Jose Silva-Guillén ◽

Pablo San-Jose ◽

Rafael Roldán

Keyword(s):

Transition Metal ◽

Band Structure ◽

Ab Initio ◽

Electronic Band Structure ◽

Transition Metal Dichalcogenides ◽

Tight Binding ◽

Tight Binding Model ◽

Binding Model ◽

Electronic Band ◽

Metal Dichalcogenides

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Local force method for the ab initio tight-binding model: Effect of spin-dependent hopping on exchange interactions

Physical Review B ◽

10.1103/physrevb.102.014444 ◽

2020 ◽

Vol 102 (1) ◽

Author(s):

Takuya Nomoto ◽

Takashi Koretsune ◽

Ryotaro Arita

Keyword(s):

Ab Initio ◽

Tight Binding ◽

Exchange Interactions ◽

Tight Binding Model ◽

Binding Model ◽

Force Method

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Environment-Dependent Tight-Binding Model for Molybdenum

MRS Proceedings ◽

10.1557/proc-491-327 ◽

1997 ◽

Vol 491 ◽

Cited By ~ 4

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.

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

International Journal of Modern Physics B ◽

10.1142/s0217979298001150 ◽

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.

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