scholarly journals Reactivity and energy level of a localized hole in liquid water

2018 ◽  
Vol 20 (48) ◽  
pp. 30281-30289 ◽  
Author(s):  
Francesco Ambrosio ◽  
Alfredo Pasquarello
Keyword(s):  
Energy Level ◽  
Liquid Water ◽  
First Principles ◽  
Hole Capture ◽  
Redox Level

Reaction and redox level of hole capture in liquid water from first principles.

scholarly journals Network equilibration and first-principles liquid water

2004 ◽  
Vol 121 (22) ◽  
pp. 11136 ◽  
Author(s):  
M. V. Fernández-Serra ◽  
Emilio Artacho
Keyword(s):  
Liquid Water ◽  
First Principles

scholarly journals Structure and chemistry of graphene oxide in liquid water from first principles

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Félix Mouhat ◽  
François-Xavier Coudert ◽  
Marie-Laure Bocquet
Keyword(s):  
Graphene Oxide ◽  
Liquid Water ◽  
First Principles

CONTACT EFFECTS ON TRANSPORT PROPERTIES OF SEMICONDUCTING CARBON NANOTUBES CONNECTED TO METALLIC ELECTRODES

2006 ◽  
Vol 13 (02n03) ◽  
pp. 309-311
Author(s):  
NOBUHIKO KOBAYASHI ◽  
TAISUKE OZAKI ◽  
KENJI HIROSE
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Energy Level ◽  
Transport Properties ◽  
Transmission Spectrum ◽  
First Principles ◽  
Band Gap Energy ◽  
First Principles Calculation ◽  
Gap Energy ◽  
Metallic Electrodes

We present the first-principles calculation of transport properties of a semiconducting carbon nanotube connected to aluminum metallic electrodes. The transmission spectrum of the nanotube shows a decrease in the band-gap energy level but has a finite value due to the hybridization of the metallic states of the electrodes.

First-principles Study of Bias Effect on Magnetoresistance of Fe/MgO/Fe Tunnel Junctions

2013 ◽  
Vol 1577 ◽  
Author(s):  
Ning Deng ◽  
Hongguang Cheng
Keyword(s):  
Energy Level ◽  
Transport Properties ◽  
Bias Voltage ◽  
First Principles ◽  
Tunnel Junctions ◽  
First Principles Calculations ◽  
Bias Effect ◽  
High Bias Voltage ◽  
Interfacial States ◽  
High Bias

ABSTRACTWe studied the transport properties of the Fe/MgO/Fe and Fe/Ag/MgO/Ag/Fe magnetic tunnel junctions (MTJs) with 13-layer MgO barrier under bias voltage based on first-principles calculations. Our results showed that two features determine the TMR value decreases with bias of Fe/MgO/Fe MTJ: (1) interfacial states lying at 1.06 eV in spin down channel (2) the energy level of the spin down Δ1 band of the Fe electrode. Our results showed that an inserted Ag mono-layer at Fe/MgO interface can remarkably improve the TMR effect at a high bias voltage.

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

2011 ◽  
Vol 7 (5) ◽  
pp. 1443-1449 ◽  
Author(s):  
Cui Zhang ◽  
Davide Donadio ◽  
François Gygi ◽  
Giulia Galli
Keyword(s):  
Infrared Spectrum ◽  
Liquid Water ◽  
First Principles ◽  
Density Functionals
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