Marco Buongiorno Nardelli

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Arrigo Calzolari, Nicola Marzari, Ivo Souza, and Marco Buongiorno Nardelli INFM-S–National Research Center on nanoStructures and Biosystems at Surfaces, and Dipartimento di Fisica Università di Modena e Reggio Emilia, I-41100 Modena, Italy Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts(More)
The effects of surface polar phonons on electronic transport properties of monolayer graphene are studied by using a Monte Carlo simulation. Specifically, the low-field electron mobility and saturation velocity are examined for different substrates (SiC, SiO2, and HfO2) in comparison to the intrinsic case. While the results show that the low-field mobility(More)
We have investigated the conductance of carbon nanotubes under mechanical distortions likely to occur when forming nanoscale electronic devices. Using a realistic tight-binding Hamiltonian, several structuredependent classes of electrical behavior in deformed nanotubes have been discovered. Bending, defects, and tube-tube contacts are shown to strongly(More)
Using model interaction Hamiltonians for both electrons and phonons and Green's function formalism for ballistic transport, we have studied the thermal conductance and the thermoelectric properties of graphene nanoribbons (GNR), GNR junctions and periodic superlattices. Among our findings we have established the role that interfaces play in determining the(More)
The phase diagrams of polyvinylidene fluoride (PVDF) and its copolymers with chlorotrifluoroethylene (CTFE) are investigated by first-principles calculations. Both PVDF and dilute P(VDF-CTFE) prefer nonpolar structures at zero field, but transform to a polar phase below the breakdown field. The critical field decreases with increasing CTFE content,(More)
http://dx.doi.org/10.1016/j.commatsci.2014.05.014 0927-0256/ 2014 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/3.0/). ⇑ Corresponding author. E-mail address: stefano@duke.edu (S. Curtarolo). 1 On leave from the Physics Department, NRCN, Israel. Richard H. Taylor ,(More)
Article history: Received 29 March 2017 Accepted 29 April 2017 Automated computational materials science frameworks rapidly generate large quantities of materials data for accelerated materials design. In order to take advantage of these large databases, users should have the ability to efficiently search and extract the desired data. Therefore, we have(More)
Luis A. Agapito, Stefano Curtarolo, and Marco Buongiorno Nardelli Department of Physics, University of North Texas, Denton, Texas 76203, USA Center for Materials Genomics, Duke University, Durham, North Carolina 27708, USA Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, North Carolina 27708, USA Department of(More)
The Automatic-Flow (AFLOW) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of solid state materials depend on a large number of parameters which must be understood by researchers, and must be reported by originators to ensure reproducibility and enable(More)
Priya Gopal,1,2 Marco Fornari,1,2,* Stefano Curtarolo,2,3 Luis A. Agapito,2,4 Laalitha S. I. Liyanage,2,4 and Marco Buongiorno Nardelli2,4,† 1Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48859, USA 2Center for Materials Genomics, Duke University, Durham, North Carolina 27708, USA 3Materials Science, Electrical Engineering,(More)