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

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

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.

Semiempirical Angular-Force Method for BCC Transition Metals

1990 ◽  
Vol 209 ◽  
Author(s):  
A. E. Carlsson
Keyword(s):  
Transition Metals ◽  
Ab Initio ◽  
Tight Binding ◽  
Energy Difference ◽  
Mechanical Analysis ◽  
Binding Model ◽  
Relaxation Energy ◽  
Electronic Density ◽  
Force Method ◽  
Reconstructed Surface

ABSTRACTAn angular-force method for bcc transition-metals is obtained by generating a functional form via a quantum-mechanical analysis, and subsequently fitting the parameters in this form to experimental and ab-initio theoretical inputs. The quantummechanical analysis uses a four-moment treatment of the electronic density of states (DOS) in a d-band tight-binding model. Calibration of the method gives excellent results for the bcc-fcc energy difference and the vacancy-formation energy in W. The method is used to treat relaxation and c(2 × 2) reconstruction on the W (100) surface. The relaxation energy is primarily due to two-body terms, while the reconstruction requires the angular terms. Agreement with ab-initio results is obtained for reasonable values of the parameters in the model. However, the energy difference between the reconstructed surface and the optimally relaxed surface is quite sensitive to the details of the implementation of the method.

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.

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
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