The Green's Function Density Functional Tight-Binding (gDFTB) Method for Molecular Electronic Conduction†

2007 ◽  
Vol 111 (26) ◽  
pp. 5692-5702 ◽  
Author(s):  
Jeffrey R. Reimers ◽  
Gemma C. Solomon ◽  
Alessio Gagliardi ◽  
Ante Bilić ◽  
Noel S. Hush ◽  
...  
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Density Functional ◽  
Tight Binding ◽  
Electronic Conduction ◽  
Molecular Electronic ◽  
Function Density

scholarly journals Electron Transport in Carbon Nanotubes with Adsorbed Chromium Impurities

Materials ◽  
2019 ◽  
Vol 12 (3) ◽  
pp. 524 ◽  
Author(s):  
Stanislav Repetsky ◽  
Iryna Vyshyvana ◽  
Yasuhiro Nakazawa ◽  
Sergei Kruchinin ◽  
Stefano Bellucci
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Cluster Size ◽  
Density Functional ◽  
Tight Binding ◽  
Electrical Current ◽  
Magnetic Impurities ◽  
Binding Model ◽  
Strong Electron ◽  
Electron Phonon Coupling

We employ Green’s function method for describing multiband models with magnetic impurities and apply the formalism to the problem of chromium impurities adsorbed onto a carbon nanotube. Density functional theory is used to determine the bandstructure, which is then fit to a tight-binding model to allow for the subsequent Green’s function description. Electron–electron interactions, electron–phonon coupling, and disorder scattering are all taken into account (perturbatively) with a theory that involves a cluster extension of the coherent potential approximation. We show how increasing the cluster size produces more accurate results and how the final calculations converge as a function of the cluster size. We examine the spin-polarized electrical current on the nanotube generated by the magnetic impurities adsorbed onto the nanotube surface. The spin polarization increases with both increasing concentration of chromium impurities and with increasing magnetic field. Its origin arises from the strong electron correlations generated by the Cr impurities.

High tunneling magnetoresistance induced by symmetry and quantum interference in magnetic molecular junctions

2021 ◽  
Author(s):  
Lin Huang ◽  
Yu-Jia Zeng ◽  
Dan Wu ◽  
Nan-Nan Luo ◽  
Ye-Xin Feng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Green’S Function ◽  
Green's Function ◽  
Quantum Interference ◽  
Density Functional ◽  
Molecular Junctions ◽  
Tunneling Magnetoresistance ◽  
Functional Theory ◽  
Nonequilibrium Green's Function ◽  
Molecular Scale

Achieving high tunneling magnetoresistance (TMR) in molecular-scale junctions is attractive for their applications in spintronics. By using density-functional theory (DFT) in combination with the nonequilibrium Green's function (NEGF) method, we...

Electronic excitations in solids: Density functional and Green's function theory

2005 ◽  
Vol 242 (13) ◽  
pp. 2737-2750 ◽  
Author(s):  
O. Pulci ◽  
M. Marsili ◽  
E. Luppi ◽  
C. Hogan ◽  
V. Garbuio ◽  
...  
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Density Functional ◽  
Function Theory ◽  
Electronic Excitations
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