68 citations · 68 across the 2 of their papers we have counts for
6 papers
First principles calculations of lattice thermal conductivity in mono- and bi-layer graphene
B. D. Kong, S. Paul, M. Buongiorno Nardelli +1
Using calculations from first principles we have investigated the lattice thermal conductivity of ideal mono- and bi-layer graphene sheets. Our results demonstrate that the intrins…
Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine based devices
Arrigo Calzolari, Andrea Ferretti, Marco Buongiorno Nardelli
Using first principles calculations in the framework of Density Functional Theory, we investigated the electronic and transport properties of metal(II)-phthalocyanine (M(II)Pc) sys…
Band Structure and Quantum Conductance of Nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes
Young-Su Lee, Marco Buongiorno Nardelli, Nicola Marzari
We have combined large-scale, -point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and th…
First principle theory of correlated transport through nano-junctions
A. Ferretti, A. Calzolari, R. Di Felice +4
We report the inclusion of electron-electron correlation in the calculation of transport properties within an ab initio scheme. A key step is the reformulation of Landauer's approa…
Ab-initio transport properties of nanostructures from maximally-localized Wannier functions
Arrigo Calzolari, Nicola Marzari, Ivo Souza +1
We present a comprehensive first-principles study of the ballistic transport properties of low dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotube…
Mn Interstitial Diffusion in (Ga,Mn)As
K. W. Edmonds, P. Boguslawski, K. Y. Wang +8
We present a combined theoretical and experimental study of the ferromagnetic semiconductor (Ga,Mn)As which explains the remarkably large changes observed on low temperature anneal…