Michael G Haverty

Learn More
Wepresent first-principles simulations of single grain boundary reflectivity of electrons in noble metals, Cu and Ag. We examine twin and non-twin grain boundaries using nonequilibrium Green’s function and first principles methods. We also investigate the determinants of reflectivity in grain boundaries by modeling atomic vacancies, disorder, and(More)
In the semiconductor industry, the use of new materials has been increasing with the advent of nanotechnology. As critical dimensions decrease, and the number of materials increases, the interactions between heterogeneous materials themselves and processing increase in complexity. Traditionally, applications of ab initio techniques are confined to(More)
Phase diagrams of multi-component systems are critical for the development and engineering of material alloys for all technological applications. At nano dimensions, surfaces (and interfaces) play a significant role in changing equilibrium thermodynamics and phase stability. In this work, it is shown that these surfaces at small dimensions affect the(More)
First-principles calculations are applied to study the formation energies of various divacancy defects in armchair and zigzag carbon nanotubes of varying diameter, and the transport properties for the corresponding structures. Our explicit ab initio calculations confirm that the lateral 585 divacancy is the most stable defect in small diameter tubes, with(More)
  • 1