
ECE 495N Lecture 20: Bandstructures III
27 Oct 2008   Contributor(s):: Supriyo Datta

Thermoelectric Power Factor Calculator for Nanocrystalline Composites
18 Oct 2008   Contributor(s):: Terence Musho, Greg Walker
Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in a 2D Nanocrystalline Composite Structure using NonEquilibrium Green's Functions

1D Heterostructure Tool
04 Aug 2008   Contributor(s):: Arun Goud Akkala, Sebastian Steiger, Jean Michel D Sellier, Sunhee Lee, Michael Povolotskyi, Tillmann Christoph Kubis, HongHyun Park, Samarth Agarwal, Gerhard Klimeck, James Fonseca, Archana Tankasala, KuangChung Wang, ChinYi Chen, Fan Chen
PoissonSchrödinger Solver for 1D Heterostructures

AQME  Advancing Quantum Mechanics for Engineers
12 Aug 2008   Contributor(s):: Gerhard Klimeck, Xufeng Wang, Dragica Vasileska
Onestopshop for teaching quantum mechanics for engineers

ABACUS  Assembly of Basic Applications for Coordinated Understanding of Semiconductors
16 Jul 2008   Contributor(s):: Xufeng Wang, Dragica Vasileska, Gerhard Klimeck
Onestopshop for teaching semiconductor device education

Computational Electronics HW  Bandstructure Calculation
11 Jul 2008   Contributor(s):: Dragica Vasileska, Gerhard Klimeck
www.eas.asu.edu/~vasileskNSF

Energy Bands as a Function of the Geometry of the nWell Potential: an Exercise
05 Jul 2008   Contributor(s):: Dragica Vasileska, Gerhard Klimeck
Explores the position and the width of the bands as a function of the 10barrier potential parameters.NSF

Tutorial on Semiempirical Band Structure Methods
06 Jul 2008   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 Pseudopotential Method listen to the following presentation:Empirical Pseudopotential Method Described...

Periodic Potentials and the KronigPenney Model
01 Jul 2008   Contributor(s):: Dragica Vasileska
This material describes the derivation of the KronigPenney model for deltafunction periodic potentials.

Periodic Potentials and Bandstructure: an Exercise
02 Jul 2008   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 the gaps that open at the Brillouin zone boundaries become smaller and smaller (thus recovering the...

Computational Nanoscience, Lecture 19: Band Structure and Some InClass Simulation: DFT for Solids
30 Apr 2008   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 of solids, optimizing structures, testing kpoint convergence, computing cohesive energies, and...

The Novel Nanostructures of Carbon
28 Feb 2008   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 graphene and graphite, and then moving to graphite intercalation compounds which contained the first...

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008   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 importance of the starting guess and how to find or generate good initial structures. We also briefly...

Homework Assignment: Periodic Potentials
31 Jan 2008   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 barrier thickness is changed to 0.2 nm?

MIT AtomicScale Modeling Toolkit
15 Jan 2008   Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for AtomicScale Modeling

Engineering at the nanometer scale: Is it a new material or a new device?
06 Nov 2007   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.

MCW07 Impact of Porphyrin Functional Groups on InAs Gas Sensors
05 Nov 2007   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 surface states during functionalization of solid state sensors. Additionally, the effect of...

Simple Photonic Crystals
16 Aug 2007   Contributor(s):: Jing Ouyang, Xufeng Wang, Minghao Qi
Photonic Crystal characteristics in an easy way

MCW07 Electronic Level Alignment at MetalMolecule Contacts with a GW Approach
05 Sep 2007   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 density functional theory (DFT). While this framework has proven relatively accurate for certain...

A Tutorial for Nanoelectronics Simulation Tools
03 Jul 2007   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 introduction to the simulator is presented, followed by voiced presentations featuring the simulator in...