Perovskites

1. History 1.1 Historical Perspective 1.2 Major Players 2 Introduction 2.1 Survey of Computational Materials Science 2.2 Materials of Study- Perovskites 2.3 Organization 3 Methodology and Theory 3.1 Fundamentals of the Density Functional Theory 3.1.1 Electronic Structure Calculations 3.1.2 Many-Body Problem 3.1.3 Thomas-Fermi-Dirac Theory 3.1.4 Hohenberg-Kohn (HK) Theorem 3.1.5 Kohn-Sham (KS) Ansatz 3.1.6 Approximations to Universal Density Functional 3.1.7 DFT Implementation in Periodic Systems 3.2 Structural Optimization 3.3 Vibrational Properties 3.3.1 Lattice Dynamics 3.3.2 Linear Chain Model 3.3.3 Phonon Density of States 3.3.4 Anharmonicity 3.4 Elastic Properties 3.5 Electronic Properties 3.5.1 Band Structure 3.5.2 Density of States 3.6 Optical Properties 4 Energy Gap and Refractive Index Relations 4.1 Introduction 4.2 Background 4.3 Theory 4.4 Results and Discussion 4.5 Conclusions 5 Density Functional Study of Zirconate Perovskites 5.1 Introduction 5.2 Computational Details 5.3 Results and Discussion 5.3.1 Structural Properties 5.3.2 Elastic properties 5.3.3 Electronic properties 5.3.4 Optical properties 5.4 Conclusions 6 Density Functional Study of Cs-Pb-Br Variants 6.1 Introduction 6.2 Computational Details 6.3 Results and Discussion 6.3.1 Structure and Stability 6.3.2 Electronic Properties 6.3.3 Optical Properties 6.3.4 Conclusions 7 Isosymmetric Stress on Cubic Halide Perovskites 7.1 Introduction 7.2 Computational Methods 7.3 Results and Discussion 7.4 Conclusions 8. Properties 8.1 Physical Properties 8.2 Electrical Properties 8.3 Optical Properties 8.4 Thermal Properties 8.5 Mechanical Properties 9. Preparation 9.1 Solid State Reactions 9.2 Gas Phase Approaches 9.3 Solution-Based Methods 10. Properties as Function of Methods of Preparation 10.1 Structural Properties 10.2 Electrical Properties 10.3 Optical Properties 10.4 Thermal Properties 10.5 Process-Property-Performance Correlations 11. Applications 12. Conclusions & Future Opportunities APPENDIX A INTRODUCTION TO VASP