4 papers
Band structure and giant Stark effect in two-dimensional transition-metal dichalcogenides
M. Javaid, Salvy P. Russo, K. Kalantar-Zadeh +2
We present a comprehensive study of the electronic structures of 192 configurations of 39 stable, layered, transition-metal dichalcogenides using density-functional theory. We show…
An Ab Initio Description of the Mott Metal-Insulator Transition of M Vanadium Dioxide
Jamie M. Booth, Daniel W. Drumm, Phil S. Casey +3
Using an \textit{ab initio} approach based on the GW approximation which includes strong local \textbf{k}-space correlations, the Metal-Insulator Transition of M vanadium dioxi…
A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory
M. Javaid, Daniel W. Drumm, Salvy P. Russo +1
Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS monolayer rhombic nanoflakes using density-fu…
Chiminey: Reliable Computing and Data Management Platform in the Cloud
Iman I. Yusuf, Ian E. Thomas, Maria Spichkova +7
The enabling of scientific experiments that are embarrassingly parallel, long running and data-intensive into a cloud-based execution environment is a desirable, though complex und…