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In solid-state physics, the electronic band structure of a solid describes ranges of energy that an electron is "forbidden" or "allowed" to have. It is a function of the diffraction of the quantum mechanical electron waves in the periodic crystal lattice with a specific crystal system and Bravais lattice. The band structure of a material determines several characteristics, in particular its electronic and optical properties. More information on Band structure can be found here.
DFT Material Properties Simulator
21 Jul 2015 | | Contributor(s):: Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao
Compute electronic and mechanical properties of materials from DFT calculations with 1-Click
27 Sep 2009 | | Contributor(s):: Alexander S McLeod, Peter Doak, Sahar Sharifzadeh, Jeffrey B. Neaton
This is an educational tool that illustrates the calculation of the electronic structure of materials using many-body perturbation theory within the GW approximation
nanoMATERIALS SeqQuest DFT
04 Feb 2008 | | Contributor(s):: Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials
05 Mar 2008 | | Contributor(s):: Lucas Wagner, Jeffrey C Grossman, Joe Ringgenberg, daniel richards, Alexander S McLeod, Eric Isaacs, Jeffrey B. Neaton
Use SIESTA to perform electronic structure calculations
Thermoelectric Power Factor Calculator for Superlattices
18 Oct 2008 | | Contributor(s):: Terence Musho, Greg Walker
Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in 1D Superlattice Structures using Non-Equilibrium Green's Functions
Thermoelectric Power Factor Calculator for Nanocrystalline Composites
Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in a 2D Nanocrystalline Composite Structure using Non-Equilibrium 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, Hong-Hyun Park, Samarth Agarwal, Gerhard Klimeck, James Fonseca, Archana Tankasala, Kuang-Chung Wang, Chin-Yi Chen, Fan Chen
Poisson-Schrödinger Solver for 1D Heterostructures
AQME - Advancing Quantum Mechanics for Engineers
12 Aug 2008 | | Contributor(s):: Gerhard Klimeck, Xufeng Wang, Dragica Vasileska
One-stop-shop 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
One-stop-shop for teaching semiconductor device education
MIT Atomic-Scale Modeling Toolkit
15 Jan 2008 | | Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic-Scale Modeling
Simple Photonic Crystals
16 Aug 2007 | | Contributor(s):: Jing Ouyang, Xufeng Wang, Minghao Qi
Photonic Crystal characteristics in an easy way
15 Jun 2007 | | Contributor(s):: Joe Ringgenberg, Joydeep Bhattacharjee, Jeffrey B. Neaton, Jeffrey C Grossman, Eric Schwegler
Explore the influence of strain on first-principles bandstructures of semiconductors.
14 Dec 2006 | | Contributor(s):: Gyungseon Seol, Youngki Yoon, James K Fodor, Jing Guo, Akira Matsudaira, Diego Kienle, Gengchiau Liang, Gerhard Klimeck, Mark Lundstrom, Ahmed Ibrahim Saeed
This tool simulates E-k and DOS of CNTs and graphene nanoribbons.
30 May 2006 | | Contributor(s):: Marcelo Kuroda, Salvador Barraza-Lopez, J. P. Leburton
Calculates the phonon band structure of carbon nanotubes using the force constant method.
09 Sep 2005 | | Contributor(s):: Jing Guo, Akira Matsudaira
Computes E(k) and the density-of-states (DOS) vs. energy for a carbon nanotube
17 Jun 2005 | | Contributor(s):: Kyeongjae Cho
Easy-to-use interface for designing and analyzing electronic properties of different nano materials