Tags: bulk

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  1. Band Structure Lab: First-Time User Guide

    15 Jun 2009 | | 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, and other aspects. Additionally, we provide explanations of the input settings and the results of the...

  2. ECE 695A Lecture 6: Defects in the Bulk and at Interfaces

    01 Feb 2013 | | Contributor(s):: Muhammad Alam

    Outline:Strain in materials/origin of defectsExamples: bulk defectsExamples: interface defectsMeasurementsConclusions

  3. IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management

    02 Apr 2014 | | 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 example, is calculated from the phonon spectrum, and the melting temperature Tm can only be obtained...