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IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management
02 Apr 2014 | Online Presentations | Contributor(s): Kurt Lejaeghere
It is often computationally expensive to predict finite-temperature properties of a crystal from density-functional theory (DFT). The temperature-dependent thermal expansion coefficient α, for...
ECE 695A Lecture 6: Defects in the Bulk and at Interfaces
01 Feb 2013 | Online Presentations | Contributor(s): Muhammad Alam
Strain in materials/origin of defects
Examples: bulk defects
Examples: interface defects
Band Structure Lab: First-Time User Guide
15 Jun 2009 | Teaching Materials | Contributor(s): Abhijeet Paul, Benjamin P Haley, Gerhard Klimeck
This document provides useful information about Band Structure Lab. First-time users will find basic ideas about the physics behind the tool such as band formation, the Hamiltonian description,...