Symposium on Nanomaterials for Energy: Structure, Topological Defects, Vibrations and Rippling of Graphene, C1-2x(BN)x and MoS2: First-principles Studies
11 May 2015 | Online Presentations | Contributor(s): Umesh V. Waghmare
We present first-principles theoretical investigations of structure, topological defects and vibrational properties of 2-dimensional materials such as graphene, solid solution BCN of graphene and BN, and MoS2, and identify Raman spectral signatures of various deviations from their ideal forms....
Additional Tutorials on Selected Topics in Nanotechnology
29 Mar 2011 | Workshops | Contributor(s): Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja
Select tutorials in nanotechnology, a part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up.
Tutorial 3: Materials Simulation by First-Principles Density Functional Theory
14 Sep 2010 | Courses | Contributor(s): Umesh V. Waghmare
This two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano- structures and extended periodic materials.
Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II
14 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare
Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I
This lecture provides an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano-structures and extended periodic materials.Outline:Phonons, soft...
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