Non-equilibrium tunneling through Au–C20–Au molecular bridge using density functional theory–non-equilibrium Green function approach

2016 ◽  
Vol 31 (14) ◽  
pp. 2025-2034 ◽  
Author(s):  
Milanpreet Kaur ◽  
Ravinder Singh Sawhney ◽  
Derick Engles
Keyword(s):  
Density Functional Theory ◽  
Green Function ◽  
Density Functional ◽  
Function Approach ◽  
Functional Theory ◽  
Image Position ◽  
Green Function Approach ◽  
Molecular Bridge ◽  
Non Equilibrium

Abstract

scholarly journals Active binary switching of soft colloids: stability and structural properties

Soft Matter ◽  
2021 ◽  
Author(s):  
Michael Bley ◽  
Joachim Dzubiella ◽  
Arturo Moncho Jorda
Keyword(s):  
Density Functional Theory ◽  
Phase Behavior ◽  
Structural Properties ◽  
Brownian Dynamics ◽  
Density Functional ◽  
Equilibrium Structure ◽  
Functional Theory ◽  
Binary Switching ◽  
Soft Colloids ◽  
Non Equilibrium

We employ reactive dynamical density functional theory (R-DDFT) and reactive Brownian dynamics (R-BD) simulations to study the non-equilibrium structure and phase behavior of an active dispersion of soft Gaussian colloids...

scholarly journals Giant magnetoresistance and spin Seebeck coefficient in zigzag α-graphyne nanoribbons

Nanoscale ◽  
2014 ◽  
Vol 6 (19) ◽  
pp. 11121-11129 ◽  
Author(s):  
Ming-Xing Zhai ◽  
Xue-Feng Wang ◽  
P. Vasilopoulos ◽  
Yu-Shen Liu ◽  
Yao-Jun Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Green's Function ◽  
Density Functional ◽  
Function Method ◽  
Giant Magnetoresistance ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

We investigate the spin-dependent electric and thermoelectric properties of ferromagnetic zigzag α-graphyne nanoribbons (ZαGNRs) using density-functional theory combined with non-equilibrium Green's function method.

scholarly journals Predicting the conductance of strongly correlated molecules: the Kondo effect in perchlorotriphenylmethyl/Au junctions

Nanoscale ◽  
2018 ◽  
Vol 10 (37) ◽  
pp. 17738-17750 ◽  
Author(s):  
W. H. Appelt ◽  
A. Droghetti ◽  
L. Chioncel ◽  
M. M. Radonjić ◽  
E. Muñoz ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
First Principles ◽  
Density Functional ◽  
Kondo Effect ◽  
Strongly Correlated ◽  
Functional Theory ◽  
Molecular Conductance ◽  
Non Equilibrium

We predict the non-equilibrium molecular conductance in the Kondo regime from first principles by combining density functional theory with the renormalized super-perturbation theory.

Transition metal-containing molecular devices: controllable single-spin negative differential thermoelectric resistance effects under gate voltages

2019 ◽  
Vol 21 (9) ◽  
pp. 5243-5252 ◽  
Author(s):  
Xifeng Yang ◽  
Fangxin Tan ◽  
Yaojun Dong ◽  
Hailin Yu ◽  
Yushen Liu
Keyword(s):  
Density Functional Theory ◽  
Green Function ◽  
Transition Metal ◽  
Density Functional ◽  
Function Method ◽  
Graphene Nanoribbon ◽  
Molecular Devices ◽  
Functional Theory ◽  
Green Function Method ◽  
Single Spin

Based on the non-equilibrium Green function method combined with density functional theory, we investigate the spin-resolved transport through transition metal (TM) (= Cr, Mn, Fe and Ru)-containing molecular devices in the presence of zigzag graphene nanoribbon (ZGNR) electrodes.

scholarly journals Density functional theory investigation of the electronic structure and defect chemistry of Sr1−xKxFeO3

2016 ◽  
Vol 6 (3) ◽  
pp. 145-150 ◽  
Author(s):  
Andrew M. Ritzmann ◽  
Johannes M. Dieterich ◽  
Emily A. Carter
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Defect Chemistry ◽  
Functional Theory ◽  
Image Position

Abstract

scholarly journals Transport properties of the lateral multilayer/monolayer PtSe2 diode

2021 ◽  
Author(s):  
F. zandvakili ◽  
M. Berahman
Keyword(s):  
Density Functional Theory ◽  
Green Function ◽  
Density Functional ◽  
Reverse Bias ◽  
Forward Bias ◽  
Voltage Characteristic ◽  
Density Of State ◽  
Current Voltage Characteristic ◽  
Functional Theory ◽  
Current Voltage

Abstract A heterostructure of trilayer/monolayer platinum diselenide has been introduced and further studied. Applying the non-equilibrium green function tuned with density functional theory, it has been shown that such a junction forms a diode structure. The current voltage characteristic shows proper diode characteristics in nanoscale. Using the transmission spectrum and projected density of state, we have demonstrated that in forward bias, the conduction band and the valence band are aligned. Therefore, the possibility of tunneling enhances and this leads to the increase of current while in reverse bias such a possibility does not exist. We have also investigated the atoms of the junction and have identified the effective ones in the transmission.

Electronic transport properties in the stable phase of a cumulene/B7/cumulene molecular bridge investigated using density functional theory and a tight-binding method

2019 ◽  
Vol 43 (42) ◽  
pp. 16515-16523 ◽  
Author(s):  
Mohammad Qasemnazhand ◽  
Farhad Khoeini ◽  
Sima Shekarforoush
Keyword(s):  
Density Functional Theory ◽  
Electronic Transport ◽  
Density Functional ◽  
Tight Binding ◽  
Stable Phase ◽  
Binding Parameters ◽  
Functional Theory ◽  
Tight Binding Method ◽  
Homo Lumo ◽  
Molecular Bridge

In this study, we first obtain the single-band tight-binding parameters of a B7 cluster in terms of matching the HOMO–LUMO levels obtained from density functional theory (DFT).

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