scholarly journals Benchmarking the performance of density functional theory based Green’s function formalism utilizing different self-energy models in calculating electronic transmission through molecular systems

2006 ◽  
Vol 125 (20) ◽  
pp. 204717 ◽  
Author(s):  
Alexander Prociuk ◽  
Ben Van Kuiken ◽  
Barry D. Dunietz
Keyword(s):  
Density Functional Theory ◽  
Green’S Function ◽  
Green's Function ◽  
Density Functional ◽  
Functional Theory ◽  
Molecular Systems ◽  
Self Energy ◽  
Energy Models ◽  
Function Formalism ◽  
Green's Function Formalism

scholarly journals Current–voltage characteristics of borophene and borophane sheets

2017 ◽  
Vol 19 (32) ◽  
pp. 21461-21466 ◽  
Author(s):  
Sahar Izadi Vishkayi ◽  
Meysam Bagheri Tagani
Keyword(s):  
Density Functional Theory ◽  
Green's Function ◽  
Density Functional ◽  
Theoretical Research ◽  
Functional Theory ◽  
Nonequilibrium Green's Function ◽  
Function Formalism ◽  
Current Voltage ◽  
Current Voltage Characteristics ◽  
Green's Function Formalism

Motivated by recent experimental and theoretical research on a monolayer of boron atoms, borophene, the current–voltage characteristics of three different borophene sheets, 2Pmmn, 8Pmmn, and 8Pmmm, are calculated using density functional theory combined with the nonequilibrium Green’s function formalism.

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...

Controlling the electronic transport properties of the tetrapyrimidinyl molecule with atom modified sulfur bridge

RSC Advances ◽  
2015 ◽  
Vol 5 (14) ◽  
pp. 10675-10679 ◽  
Author(s):  
Jie Ma ◽  
Chuan-Lu Yang ◽  
Mei-Shan Wang ◽  
Xiao-Guang Ma
Keyword(s):  
Density Functional Theory ◽  
Green’S Function ◽  
Transport Properties ◽  
Green's Function ◽  
Electronic Transport ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Nonequilibrium Green's Function ◽  
Probe System

The effect of the modified sulfur bridge on the I–V characteristics of a two-probe system of tetrapyrimidinyl molecules and Au electrodes is explored based on density functional theory with nonequilibrium Green's function.

Electronic and transport properties of PSi@MoS2 nanocables

2016 ◽  
Vol 18 (6) ◽  
pp. 4333-4344
Author(s):  
Cuicui Sun ◽  
Guiling Zhang ◽  
Yan Shang ◽  
Zhao-Di Yang ◽  
Xiaojun Sun
Keyword(s):  
Density Functional Theory ◽  
Green’S Function ◽  
Transport Properties ◽  
Green's Function ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

Electronic structures and transport properties of prototype MoS2 nanotube (15, 0) nanocables, including undoped PSi@MoS2 and B- and P-doped PSi@MoS2 (where PSi refers to polysilane), are investigated using the density functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods.

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