
ABACUS Exercise: Bandstructure – KronigPenney Model and TightBinding Exercise
20 Jul 2010  Contributor(s):: Dragica Vasileska, Gerhard Klimeck
The objective of this exercise is to start with the simple KronigPenney model and understand formations of bands and gaps in the dispersion relation that describes the motion of carriers in 1D periodic potentials. The second exercise examines the behavior of the bands at the Brillouin zone...

ABACUS: Test for Bandstructure Lab
10 Aug 2010  Contributor(s):: Dragica Vasileska, Gerhard Klimeck
This is a test that examines ones understanding of electronic structure once he/she has gone through the materials and exercises provided on the nanoHUB as part of the ABACUS Bandstructure topic page and running the Bandstructure Lab.

ABINIT: FirstTime User Guide
09 Jun 2009   Contributor(s):: Benjamin P Haley
This firsttime user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...

ACUTE  Bandstructure Assignment
07 Jul 2011   Contributor(s):: Dragica Vasileska, Gerhard Klimeck
This is assignment that is part of the ACUTE toolbased curricula that guides the students step by step how to implement an empirical pseudopotential method for the bandstructure calculation.

Band Structure Calculation: General Considerations
17 May 2010   Contributor(s):: Dragica Vasileska
This set of slides explains to the users the concept of valence vs. core electrons, the implications of the adiabatic approximation on the separation of the total Hamiltonian of the system and the meanfield approximation used in ab initio bandstructure approaches. It then gives systematic...

Band Structure Lab Exercise
28 Jun 2010   Contributor(s):: Gerhard Klimeck, Parijat Sengupta, Dragica Vasileska
Investigations of the electron energy spectra of solids form one of the most active fields of research. Knowledge of band theory is essential for application to specific problems such as Gunn diodes, tunnel diodes, photodetectors etc. There are several standard methods to compute the band...

Band Structure Lab: FirstTime User Guide
15 Jun 2009   Contributor(s):: Abhijeet Paul, Benjamin P Haley, Gerhard Klimeck
This document provides useful information about Band Structure Lab. Firsttime users will find basic ideas about the physics behind the tool such as band formation, the Hamiltonian description, and other aspects. Additionally, we provide explanations of the input settings and the results of the...

CNTbands: FirstTime User Guide
15 Jun 2009   Contributor(s):: Xufeng Wang, Youngki Yoon
This is a simple guide designed for firsttime users of CNTbands. It gives a brief introduction of the tool and a series of tutorials to help users learn the basics of CNTbands.NCN@Purdue

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

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...

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...

Description of the K.P Method for Band Structure Calculation
04 Aug 2010   Contributor(s):: Dragica Vasileska
This set of slides describes the k.p mehod for band structure calculation.

Empirical Pseudopotential Method: Theory and Implementation
16 May 2010   Contributor(s):: Dragica Vasileska
This tutorial first teaches the users the basic theory behind the Empirical Pseudopotential (EPM)Bandstructure Calculation method. Next, the implementation details of the method are described and finally a MATLAB implementation of the EPM is provided.vasileska.faculty.asu.eduNSF

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

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?

Illinois ECE 440: Diffusion and Energy Band Diagram Homework
27 Jan 2010   Contributor(s):: Mohamed Mohamed
This homework covers Diffusion of Carriers, Builtin Fields and Metal semiconductor junctions.

Learning Module: Band Structure for Pure and Doped Silicon
10 Dec 2018   Contributor(s):: Peilin Liao
In this lab, students will learn to perform online density functional theory (DFT) simulations to compute band structures and density of states (DOS) for pure and doped Si using the DFT Material Properties Simulator available on nanoHUB. The students will work with crystalline pure and doped...

Nanotechnology Animation Gallery
22 Apr 2010   Contributor(s):: Saumitra Raj Mehrotra, Gerhard Klimeck
Animations and visualization are generated with various nanoHUB.org tools to enable insight into nanotechnology and nanoscience. Click on image for detailed description and larger image download. Additional animations are also available Featured nanoHUB tools: Band Structure Lab. Carrier...

Periodic Potential Lab: FirstTime User Guide
07 Jun 2009   Contributor(s):: Abhijeet Paul, Benjamin P Haley, Gerhard Klimeck, SungGeun Kim, Lynn Zentner
This document provides guidance to firsttime users of the Periodic Potential Lab tool. It offers basic information about solutions to the Schröedinger Equation in case of periodic potential in 1 dimension (1D). This document also contains suggested exercises to help users run the tool and...

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...