204 citations · 419 across the 11 of their papers we have counts for
11 papers
Jahn-Teller distortion induced magnetic phase transition in cubic BaFeO
Gul Rahman, Juliana M. Morbec, Rubén Ferradás +1
Using density functional theory (DFT) with local density approximation (LDA) and generalized gradient approximation (GGA) correlation functionals, the electronic and magnetic struc…
Non-equilibrium transport response from equilibrium transport theory
V. M. García-Suárez, J. Ferrer
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is bas…
Quantum Interference in Single Molecule Electronic Systems
R. E. Sparks, V. M. García-Suárez, D. Zs. Manrique +1
We present a general analytical formula and an ab initio study of quantum interference in multi-branch molecules. Ab initio calculations are used to investigate quantum interferenc…
First-principles scheme for spectral adjustment in nanoscale transport
Víctor M. García-Suárez, Colin J. Lambert
We implement a general method for correcting the low-bias transport properties of nanoscale systems within an ab-initio methodology based on linear combinations of atomic orbitals.…
Surface-induced magnetism in C-doped SnO
Gul Rahman, Víctor M. García-Suárez
The magnetism of C-doped SnO (001) surfaces is studied using first-principles calculations. It is found that carbon does not induce magnetism in bulk SnO when located a…
Current rectification in molecular junctions produced by local potential fields
Tomasz Kostyrko, Víctor M. García-Suárez, Colin J. Lambert +1
The transport properties of a octane-dithiol (ODT) molecule coupled to Au(001) leads are analyzed using density functional theory and non-equilibrium Green functions. It is shown t…
Spin-filtering effect in the transport through a single-molecule magnet Mn bridged between metallic electrodes
Salvador Barraza-Lopez, Kyungwha Park, Víctor García-Suárez +1
Electronic transport through a single-molecule magnet Mn in a two-terminal set up is calculated using the non-equilibrium Green's function method in conjunction with density…
Vacancy-induced magnetism in SnO: A density functional study
Gul Rahman, Víctor M. García-Suárez, Soon Cheol Hong
We study the magnetic and electronic properties of defects in SnO using pseudopotential and all electron methods. Our calculations show that bulk SnO is non-magnetic, b…
Tailoring the Fermi level of the leads in molecular-electronic devices
V. M. García-Suárez, C. J. Lambert
The dependence of the transport properties on the specific location of the Fermi level in molecular electronics devices is studied by using electrodes of different materials. The z…
Electronic Properties of Alkali- and Alkaline-Earth-Intercalated Silicon Nanowires
S. Sirichantaropass, V. M. García-Suárez, C. J. Lambert
We present a first-principles study of the electronic properties of silicon clathrate nanowires intercalated with various types of alkali or alkaline-earth atoms. We find that the…
The Smeagol method for spin- and molecular-electronics
A. R. Rocha, V. M. García-Suárez, S. Bailey +3
{\it Ab initio} computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and effi…