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Search Publications by: Francesca Tavazza (Fed)

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Displaying 51 - 75 of 80

Atom Probe Tomography Analysis of Ag Doping in 2D Layered Material (PbSe)5(Bi2Se3)3

September 7, 2016
Author(s)
Arunima Singh, Albert Davydov, Francesca M. Tavazza, Lincoln J. Lauhon, Xiaochen Ren, Mercouri G. Kanatzidis, Lei Fang
Impurity doping in two-dimensional (2D) materials can provide a route to tuning electronic properties, so it is important to be able to determine the distribution of dopant atoms within and between layers. Here we report the tomographic mapping of dopants

DFT investigation of early stages of nanoindentation of Ni

June 23, 2016
Author(s)
Francesca M. Tavazza, Lyle E. Levine
Density functional theory simulations of diamond tips indenting Ni surfaces are used to study the early stages of nanoindentation. Numerous complex interactions are observed, including Ni-surface deformation during tip approach, the attachment and

MPInterfaces: A Materials Project based Python Tool for a High Throughput Computational Screening of Interfacial Systems

May 31, 2016
Author(s)
Arunima Singh, Kiran Mathew, Joshua Grabriel, Kamal Choudhary, Susan B. Sinnott, Albert Davydov, Francesca M. Tavazza, Richard G. Hennig
A Materials Project based open-source python tool, MPInterfaces, has been developed to automate the high throughput computational screening and study of interfacial systems. The framework encompasses creation and manipulation of interface structures for

Reproducibility in density functional theory calculations of solids

March 25, 2016
Author(s)
Francesca Tavazza, Kurt Lejaeghere, Stefaan Cottenier, Gustav Bihlmayer
Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation. Lejaeghere et al. compared the

High Throughput Screening of Substrates for Synthesis and Functionalization of 2D Materials

August 26, 2015
Author(s)
Arunima Singh, Albert Davydov, Kiran Mathew, Richard G. Hennig, Francesca M. Tavazza
Several 2D materials have been synthesized experimentally, but many theoretically predicted 2D materials are yet to be synthesized. Here, we will review a density-functional theory based framework to enable high-throughput screening of suitable substrates

Sapphire as an ideal substrate and a dielectric layer for n-layer MoS2 thin films

August 5, 2015
Author(s)
Arunima Singh, Francesca M. Tavazza, Albert Davydov, Richard G. Hennig
Sapphire (α-Al2O3) is a common substrate for the growth of single- to few-layer MoS2 films, and as a high-κ dielectric gate oxide for 2D-MoS2 based transistors. Using density-functional theory calculations with a van der Waals functional we investigate the

Structure stability and electronic transport of gold nanowires on BeO (0001) surface

July 12, 2013
Author(s)
Shmuel Barzilai, Francesca M. Tavazza, Lyle E. Levine
Gold nanowire chains are considered a good candidate for nanoelectronics devices since they exhibit remarkable structural and electrical properties. For practical engineering devices, -wurtzite BeO may be a useful platform for supporting these nanowires

Sensitivity of gold nano conductors to common contaminations ab initio results

May 29, 2013
Author(s)
Shmuel Barzilai, Francesca M. Tavazza, Lyle E. Levine
Gold nanowire chains are considered a good candidate for nanoelectronic devices because they exhibit remarkable structural and electrical properties. A previous study shows that the beryllium terminated BeO (0001) surface may be a useful platform for

The increase in conductance of a gold single atom chain during elastic elongation

February 7, 2013
Author(s)
Francesca Tavazza, Shmuel Barzilai, Douglas T. Smith, Lyle E. Levine
The conductance of monoatomic gold wires has been studied using ab initio calculations and the transmission was found to vary with the elastic strain. Counter-intuitively, the conductance was found to increase for the initial stages of the elongation

First-principles modeling of gold adsorption on BeO (0001)

October 29, 2012
Author(s)
Shmuel Barzilai, Francesca M. Tavazza, Lyle E. Levine
Gold nanowire chains are considered a good candidate for nanoelectronics devices since they exhibit remarkable structural and electrical properties. For practical engineering devices, -wurtzite BeO may be a useful platform for supporting these nanowires

An Ultra-Stable Platform for the Study of Single-Atom Chains

May 16, 2010
Author(s)
Douglas T. Smith, Jon R. Pratt, Francesca M. Tavazza, Lyle E. Levine, Anne M. Chaka
We describe a surface probe instrument capable of sustaining single-atomic-bond junctions in the electronic quantum-conduction regime for tens of minutes, and present results for Au junctions that can be locked stably in n = 1 and n = 2 quantum conduction

Dislocation nucleation during nanoindentation of aluminum

December 8, 2008
Author(s)
Richard J. Wagner, Li Ma, Francesca M. Tavazza, Lyle E. Levine
Through multiscale simulations, we explore the influence of an atomically-rough indenter tip on the nucleation of dislocations during nanoindentation of single-crystal aluminum. We model the long-range strain with finite element analysis using anisotropic
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