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Computational Nanoscience, Lecture 19: Band Structure and Some In-Class Simulation: DFT for Solids
Teaching Materials | 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 in-class simulations. Here we use the DFT for molecules and solids (Siesta) course toolkit. We cover a variety of solids, optimizing structures, testing k-point convergence, computing cohesive energies, and...
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What would be the electron effective mass of InAs in its electron valleys in X,Y,Z directions?
Q&A|Open | Responses: 1
The default values in the Multi gate Nanowire tool for Si effective mass in Valley 1,2,3 in x,y,z directions are
0.19,0.19,0.98; 0.19,0.98,0.19; 0.98,0.19,0.19 respectively.
Now if i am going to...
https://nanohub.org/answers/question/56
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The Novel Nanostructures of Carbon
Online Presentations | 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...
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Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
Teaching Materials | 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 non-derivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...
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Homework Assignment: Periodic Potentials
Teaching Materials | 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?
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Engineering at the nanometer scale: Is it a new material or a new device?
Online Presentations | 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.
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MCW07 Impact of Porphyrin Functional Groups on InAs Gas Sensors
Online Presentations | 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 HOMO-LUMO levels deplete surface states during functionalization of solid state sensors. Additionally, the effect of...
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Simple Photonic Crystals
Tools | 16 Aug 2007 | Contributor(s):: Jing Ouyang, Xufeng Wang, Minghao Qi
Photonic Crystal characteristics in an easy way
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MCW07 Electronic Level Alignment at Metal-Molecule Contacts with a GW Approach
Online Presentations | 05 Sep 2007 | Contributor(s):: Jeffrey B. Neaton
Most recent theoretical studies of electron transport in single-molecule junctions rely on a Landauer approach, simplified to treat electron-electron interactions at a mean-field level within density functional theory (DFT). While this framework has proven relatively accurate for certain systems,...
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A Tutorial for Nanoelectronics Simulation Tools
Online Presentations | 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...
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Introduction to CNTbands
Online Presentations | 28 Jun 2007 | 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 completion of this module, users should be able to use this simulator to gain valuable insight into...
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StrainBands
Tools | 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.
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Bandstructure of Carbon Nanotubes and Nanoribbons
Series | 14 Jun 2007 | Contributor(s):: James K Fodor, Seokmin Hong, Jing Guo
This learning module introduces users to the Carbon-Nano Bands simulation tool, which simulates the bandstructure of Carbon Nanotubes (CNTs) and Nanoribbons (CNRs). To gives users a strong background in bandstructure, the module starts with sections that introduce bandstructure basics. To this...
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Atomistic Alloy Disorder in Nanostructures
Online Presentations | 26 Feb 2007 | 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 discrete states. But what if the material is fundamentally disordered? What if the disorder is at the...
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Energy Bands In Periodic Potentials
Online Presentations | 11 Jan 2007 | Contributor(s):: Heng Li
It is the Kronig-Penny Model.The particle in one-dimensional lattice is a problem that occurs in the model of periodic crystal lattice.The potential is caused by periodic arrangement of ions in the crystal structure. The graph presents the real part of transmission matrix element P11 plotted...
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Surprises on the nanoscale: Plasmonic waves that travel backward and spin birefringence without magnetic fields
Online Presentations | 08 Jan 2007 | 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 manifested and could be useful in the future for two systems: coherent plasmonic transport of near-field...
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CNTbands
Tools | 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.
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Device Physics and Simulation of Silicon Nanowire Transistors
Papers | 28 Sep 2006 | Contributor(s):: Jing Wang
As the conventional silicon metal-oxide-semiconductor field-effect transistor (MOSFET) approaches its scaling limits, many novel device structures are being extensively explored. Among them, the silicon nanowire transistor (SNWT) has attracted broad attention from both the semiconductor industry...
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ECE 659 Lecture 19: Band Structure: Prelude to Sub-Bands
Online Presentations | 24 Feb 2003 | Contributor(s):: Supriyo Datta
Reference Chapter 5.2
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ECE 659 Lecture 18: Band Structure: 3-D Solids
Online Presentations | 24 Feb 2003 | Contributor(s):: Supriyo Datta
Reference Chapter 5.3