
Tutorial on Semiempirical Band Structure Methods
06 Jul 2008  Teaching Materials  Contributor(s): Dragica Vasileska
This tutorial explains in details the Empirical Pseudopotential Method for the electronic structure calculation, the tightbinding method and the k.p method. For more details on the Empirical...
http://nanohub.org/resources/4882

Periodic Potentials and the KronigPenney Model
01 Jul 2008  Teaching Materials  Contributor(s): Dragica Vasileska
This material describes the derivation of the KronigPenney model for deltafunction periodic potentials.
http://nanohub.org/resources/4847

Periodic Potentials and Bandstructure: an Exercise
02 Jul 2008  Teaching Materials  Contributor(s): Dragica Vasileska, Gerhard Klimeck
This exercise teaches the students that in the case of strong coupling between the neighboring wells in square and Coulomb periodic potential wells electrons start to behave as free electrons and...
http://nanohub.org/resources/4851

Computational Nanoscience, Lecture 19: Band Structure and Some InClass Simulation: DFT for Solids
30 Apr 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this class we briefly review band structures and then spend most of our class on inclass simulations. Here we use the DFT for molecules and solids (Siesta) course toolkit. We cover a variety...
http://nanohub.org/resources/4510

The Novel Nanostructures of Carbon
28 Feb 2008  Online Presentations  Contributor(s): Gene Dresselhaus
A brief review will be given of the physical underpinnings of carbon nanostructures that were developed over the past 60 years, starting with the electronic structure and physical properties of...
http://nanohub.org/resources/3997

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and nonderivative methods are discussed, as well as the...
http://nanohub.org/resources/4035

Homework Assignment: Periodic Potentials
31 Jan 2008  Teaching Materials  Contributor(s): David K. Ferry
Using the Periodic Potential Lab on nanoHUB determine the allowed bands for an energy barrier of 5 eV, a periodicity W = 0.5nm, and a barrier thickness of 0.1nm. How do these bands change if the...
http://nanohub.org/resources/3950

Finite Height Quantum Well: an Exercise for Band Structure
31 Jan 2008  Teaching Materials  Contributor(s): David K. Ferry
Use the Resonant Tunneling Diodes simulation tool on nanoHUB to explore the effects of finite height quantum wells.
Looking at a 2 barrier device, 300 K, no bias, other standard variables, and 3...
http://nanohub.org/resources/3949

MIT Atomic Scale Modeling Toolkit
15 Jan 2008  Tools  Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic Scale Modeling
http://nanohub.org/resources/ucb_compnano

Engineering at the nanometer scale: Is it a new material or a new device?
06 Nov 2007  Online Presentations  Contributor(s): Gerhard Klimeck
This seminar will overview NEMO 3D simulation capabilities and its deployment on the nanoHUB as well as an overview of the nanoHUB impact on the community.
http://nanohub.org/resources/3504

MCW07 Impact of Porphyrin Functional Groups on InAs Gas Sensors
05 Nov 2007  Online Presentations  Contributor(s): Michael Garcia
Porphyrin molecules are often used for sensor engineering to improve sensitivity and selectivity to specific analytes. It is important to understand how the porphyrin HOMOLUMO levels deplete...
http://nanohub.org/resources/3149

Simple Photonic Crystals
16 Aug 2007  Tools  Contributor(s): Jing Ouyang, Xufeng Wang, Minghao Qi
Photonic Crystal characteristics in an easy way
http://nanohub.org/resources/phcband

MCW07 Electronic Level Alignment at MetalMolecule Contacts with a GW Approach
05 Sep 2007  Online Presentations  Contributor(s): Jeffrey B. Neaton
Most recent theoretical studies of electron transport in singlemolecule junctions rely on a Landauer approach, simplified to treat electronelectron interactions at a meanfield level within...
http://nanohub.org/resources/3094

A Tutorial for Nanoelectronics Simulation Tools
03 Jul 2007  Online Presentations  Contributor(s): James K Fodor, Jing Guo
This learning module introduces nanoHUB users to some of the available simulators. The simulators discussed are FETToy, nanoMOS, Schred, CNTbands, and QDot Lab. For each simulator, a brief...
http://nanohub.org/resources/2842

Introduction to CNTbands
28 Jun 2007  Learning Modules  Contributor(s): James K Fodor, Jing Guo
This learning module introduces nanoHUB users to the CNTbands simulator. A brief introduction to CNTbands is presented, followed by voiced presentations featuring the simulator in action. Upon...
http://nanohub.org/resources/2843

StrainBands
15 Jun 2007  Tools  Contributor(s): Joe Ringgenberg, Joydeep Bhattacharjee, Jeffrey B. Neaton, Jeffrey C Grossman, Eric Schwegler
Explore the influence of strain on firstprinciples bandstructures of semiconductors.
http://nanohub.org/resources/strainbands

Bandstructure of Carbon Nanotubes and Nanoribbons
14 Jun 2007  Learning Modules  Contributor(s): James K Fodor, Seokmin Hong, Jing Guo
This learning module introduces users to the CarbonNano Bands simulation tool, which simulates the bandstructure of Carbon Nanotubes (CNTs) and Nanoribbons (CNRs). To gives users a strong...
http://nanohub.org/resources/2762

Atomistic Alloy Disorder in Nanostructures
26 Feb 2007  Online Presentations  Contributor(s): Gerhard Klimeck
Electronic structure and quantum transport simulations are typically performed in perfectly ordered semiconductor structures. Bands and modes are defined resulting in quantized conduction and...
http://nanohub.org/resources/2350

Energy Bands In Periodic Potentials
11 Jan 2007  Online Presentations  Contributor(s): Heng Li
It is the KronigPenny Model.
The particle in onedimensional lattice is a problem that occurs in the model of periodic crystal lattice.The potential is caused by periodic arrangement of ions...
http://nanohub.org/resources/2263

Surprises on the nanoscale: Plasmonic waves that travel backward and spin birefringence without magnetic fields
08 Jan 2007  Online Presentations  Contributor(s): Daniel Neuhauser
As nanonphotonics and nanoelectronics are pushed down towards the
molecular scale, interesting effects emerge. We discuss how
birefringence (different propagation of two polarizations) is...
http://nanohub.org/resources/2256