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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
10 Aug 2015 | Tools | 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
31 Jan 2011 | Tools | 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
01 Feb 2010 | Tools | Contributor(s): Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials
15 Jun 2009 | Tools | 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
08 Jan 2009 | Tools | 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
21 Oct 2008 | Tools | Contributor(s): Terence Musho, Greg Walker
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 Sep 2008 | Tools | 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
21 Aug 2008 | Tools | 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
08 Aug 2008 | Tools | Contributor(s): Xufeng Wang, Dragica Vasileska, Gerhard Klimeck
One-stop-shop for teaching semiconductor device education
MIT Atomic-Scale Modeling Toolkit
24 Jan 2008 | Tools | Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic-Scale Modeling
Simple Photonic Crystals
18 Sep 2007 | Tools | Contributor(s): Jing Ouyang, Xufeng Wang, Minghao Qi
Photonic Crystal characteristics in an easy way
15 Jun 2007 | Tools | 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 | Tools | 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.
01 Jun 2006 | Tools | Contributor(s): Marcelo Alejandro Kuroda, Salvador Barraza-Lopez, J. P. Leburton
Calculates the phonon band structure of carbon nanotubes using the force constant method.
09 Sep 2005 | Tools | Contributor(s): Jing Guo, Akira Matsudaira
Computes E(k) and the density-of-states (DOS) vs. energy for a carbon nanotube
17 Jun 2005 | Tools | Contributor(s): K. J. Cho
Easy-to-use interface for designing and analyzing electronic properties of different nano materials