Electron-Transport Characteristics through Aluminum Oxide (100) and (012) in a Metal–Insulator–Metal Junction System: Density Functional Theory—Nonequilibrium Green Function Approach

Density functional theory (DFT) is employed to investigate ferroelectric (FE) hafnium-zirconium oxide stack models for both metal-insulator-metal (MIM) and metal-insulator-semiconductor (MIS) structures. The role of dielectric (DE) interlayers at the...

Download Full-text

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

Journal of Materials Research ◽

10.1557/jmr.2016.170 ◽

2016 ◽

Vol 31 (14) ◽

pp. 2025-2034 ◽

Cited By ~ 17

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

Download Full-text

Frequency-dependent polarizabilities of diatomic molecules: Density functional theory and ab initio methods compared with quantum-defect Green function technique

Chemical Physics Letters ◽

10.1016/j.cplett.2018.09.005 ◽

2018 ◽

Vol 711 ◽

pp. 42-47 ◽

Cited By ~ 2

Author(s):

Aleksei S. Kornev ◽

Kirill I. Suvorov ◽

Vladislav E. Chernov ◽

Boris A. Zon

Keyword(s):

Density Functional Theory ◽

Green Function ◽

Ab Initio ◽

Density Functional ◽

Diatomic Molecules ◽

Quantum Defect ◽

Function Technique ◽

Ab Initio Methods ◽

Functional Theory ◽

Frequency Dependent

Download Full-text

Strain modulation on spin transport properties of PTB junction with MoC2 electrodes

Physical Chemistry Chemical Physics ◽

10.1039/d1cp04563f ◽

2021 ◽

Author(s):

Yaoxing Sun ◽

Bei Zhang ◽

shidong zhang ◽

Dan Zhang ◽

Jiwei Dong ◽

...

Keyword(s):

Density Functional Theory ◽

Electron Transport ◽

Transport Properties ◽

Density Functional ◽

Spin Transport ◽

Functional Theory ◽

Spintronic Devices ◽

Spin Polarized ◽

Electron Transport Properties ◽

Strain Modulation

Based on MoC2 nanoribbons and poly-(terphenylene-butadiynylene) (PTB) molecules, we designed MoC2-PTB molecular spintronic devices and investigated their spin-dependent electron transport properties by using spin-polarized density functional theory and non-equilibrium Green's...

Download Full-text

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

Physical Chemistry Chemical Physics ◽

10.1039/c8cp07049k ◽

2019 ◽

Vol 21 (9) ◽

pp. 5243-5252 ◽

Cited By ~ 2

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.

Download Full-text

Dynamic Polarizabilities of Diatomic Molecules: A Comparison of the ab initio and Density Functional Theory Methods with the Reduced-Added Green Function Method of the Quantum Defect Theory

Optics and Spectroscopy ◽

10.1134/s0030400x1911016x ◽

2019 ◽

Vol 127 (5) ◽

pp. 798-807

Author(s):

A. S. Kornev ◽

K. I. Suvorov ◽

V. E. Chernov ◽

I. V. Kopytin ◽

B. A. Zon

Keyword(s):

Density Functional Theory ◽

Green Function ◽

Ab Initio ◽

Density Functional ◽

Function Method ◽

Quantum Defect ◽

Functional Theory ◽

Green Function Method ◽

Quantum Defect Theory ◽

Dynamic Polarizabilities

Download Full-text

An efficient nonequilibrium Green’s function formalism combined with density functional theory approach for calculating electron transport properties of molecular devices with quasi-one-dimensional electrodes

The Journal of Chemical Physics ◽

10.1063/1.2804876 ◽

2007 ◽

Vol 127 (19) ◽

pp. 194710 ◽

Cited By ~ 40

Author(s):

Zekan Qian ◽

Rui Li ◽

Shimin Hou ◽

Zengquan Xue ◽

Stefano Sanvito

Keyword(s):

Density Functional Theory ◽

Electron Transport ◽

Transport Properties ◽

Density Functional ◽

Molecular Devices ◽

Theory Approach ◽

Functional Theory ◽

One Dimensional ◽

Function Formalism ◽

Electron Transport Properties

Download Full-text

A density functional theory study of the tunable structure, magnetism and metal-insulator phase transition in VS2 monolayers induced by in-plane biaxial strain

Nano Research ◽

10.1007/s12274-014-0626-5 ◽

2014 ◽

Vol 8 (4) ◽

pp. 1348-1356 ◽

Cited By ~ 60

Author(s):

Min Kan ◽

Bo Wang ◽

Young Hee Lee ◽

Qiang Sun

Keyword(s):

Phase Transition ◽

Density Functional Theory ◽

Density Functional ◽

Biaxial Strain ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Insulator ◽

Insulator Phase Transition ◽

Tunable Structure

Download Full-text

Transport properties of the lateral multilayer/monolayer PtSe2 diode

10.21203/rs.3.rs-409579/v1 ◽

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.

Download Full-text