Transport properties of metal-metal and metal-insulator heterostructures [Elektronische Ressource] / Mohamed Mostafa Fadlallah Elabd

Transport properties ofmetal-metalandmetal-insulator heterostructuresMohamed Mostafa Fadlallah ElabdLehrstuhl fur¨ Theoretische Physik IIUniversita¨t AugsburgAugsburg, April 20102Transport properties ofmetal-metalandmetal-insulator heterostructuresLehrstuhl fur¨ Theoretische Physik IIUniversita¨t AugsburgMohamed Mostafa Fadlallah ElabdM.Sc. PhysicsBenha UniversityBenha (Egypt)SupervisorsProf. Dr. Ulrich EckernInstitut fu¨r PhysikUniversita¨t AugsburgDr. Cosima SchusterInstitut fu¨r PhysikUniversita¨t AugsburgReferees: Prof. Dr. Ulrich EckernPriv.-Doz. Dr. Volker EyertOral examination: 9 June 2010Contents1 INTRODUCTION 71.1 Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71.2 Outline of the Thesis . . . . . . . . . . . . . . . . . . . . . . . . 112 THEORETICAL BASIS OF DENSITY FUNCTIONAL THEORY 132.1 Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 132.2 The Quantum Many Body Problem . . . . . . . . . . . . . . . . . 142.3 Density Functional Theory . . . . . . . . . . . . . . . . . . . . . 162.3.1 Hohenberg-Kohn Theorems . . . . . . . . . . . . . . . . 162.3.2 The Kohn-Sham Equations . . . . . . . . . . . . . . . . . 182.4 The Exchange-Correlation Functional . . . . . . . . . . . . . . . 212.5 How Can We Solve the Kohn-Sham Equations? . . . . . . . . . . 222.6 Pseudopotential . . . . . . . . . . . . . . . . . . . . . . . . . . . 232.7 SIESTA Code . . . . . . . . . . . . . . . . . . . . . . . .