Density-Functional Approximation for the Spin Dependent Quantum Transport in Magnetic Nanostructures

2010 ◽  
Author(s):  
Khine Nyunt ◽  
Abdul Aziz Bin Mohamed
Keyword(s):  
Quantum Transport ◽  
Density Functional ◽  
Magnetic Nanostructures ◽  
Functional Approximation

Quantum transport, electronic properties and molecular adsorptions in graphene

2021 ◽  
Vol 35 (08) ◽  
pp. 2130001
Author(s):  
Yoshitaka Fujimoto
Keyword(s):  
Electronic Properties ◽  
Quantum Transport ◽  
Density Functional ◽  
Field Effect Transistors ◽  
Electronic Conductivity ◽  
Volume Ratio ◽  
Functional Study ◽  
Sensor Applications ◽  
Sensing Applications ◽  
High Electronic Conductivity

Molecular sensor applications are used in different fields including environmental monitoring and medical diagnosis. Graphene, a single atomic layer consisting of the hexagonally arranged carbon material, is one of the most promising materials for ideal channels in field-effect transistors to be used as electronic sensing applications owing to its lightweight, mechanical robustness, high electronic conductivity and large surface-to-volume ratio. This paper provides a review of molecular adsorptions, electronic properties and quantum transport of graphene based on the first-principles density-functional study. The adsorption properties of environmentally polluting or toxic molecules and electronic transport of graphene are revealed. The possibility of detecting these molecules selectively is also discussed for designing the graphene-based sensor applications.

On choosing the best density functional approximation

2012 ◽  
pp. 168-185 ◽  
Author(s):  
Bartolomeo Civalleri ◽  
Davide Presti ◽  
Roberto Dovesi ◽  
Andreas Savin
Keyword(s):  
Density Functional ◽  
Functional Approximation

Ab initio calculations of quantum transport of Au–GaN–Au nanoscale junctions

RSC Advances ◽  
2014 ◽  
Vol 4 (94) ◽  
pp. 51838-51844 ◽  
Author(s):  
Tian Zhang ◽  
Yan Cheng ◽  
Xiang-Rong Chen
Keyword(s):  
Density Functional Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Transport Properties ◽  
Quantum Transport ◽  
Electronic Transport ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function

We investigate the contact geometry and electronic transport properties of a GaN pair sandwiched between Au electrodes by performing density functional theory plus the non-equilibrium Green's function method.

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