Density functional theory

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Table of contents

1 Introduction 
2 First principles phonon theory 
2.1 Symmetries in crystals
2.2 Density functional theory
2.3 Lattice dynamics
2.4 Inter-atomic force constants
2.5 Lattice impurities
2.6 Chapter overview
3 Theory of thermal transport 
3.1 Linear response theory
3.2 Boltzmann transport equation
3.3 Measuring the thermal conductivity
3.4 Chapter overview
4 Introduction to boron arsenide 
4.1 Phonon band structure and pristine conductivity
4.2 Intrinsic defects
5 Substitutional impurities in boron arsenide 
5.1 VM – scattering
5.2 VK – scattering
5.3 Total scattering
5.4 Frequency shift
5.5 Thermal conductivity
5.6 Effect of compensation
5.7 Discussion
6 Introduction to half-Heusler compounds 
7 Substitutional impurities in half-Heusler compounds 
7.1 Classification of the compounds and the considered substitutions
7.2 Phonon-defect scattering
7.3 Thermal conductivity
7.4 Discussion
8 Conclusions 
Bibliography