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Cover; Half Title; Title Page; Copyright Page; Table of Contents; Preface; Introduction: What Is a DEN; 1: An Overview on the Methods Involved; 2: The Basic Quantity: The Electric Field Gradient; 3: The Three Pillars of the DEN Method; 3.1 The Experimental Methods to Derive a "Measured" efg; 3.1.1 Fundamentals of Mossbauer Spectroscopy; 3.1.1.1 Features and function of a Mossbauer spectrometer; 3.1.1.2 Evaluation of spectra; 3.1.1.3 Calibration and folding; 3.1.1.4 Sample preparation; 3.1.1.5 Historical background; 3.1.1.6 The Nobel Prize winner Rudolf L. Mossbauer
3.1.1.7 Later contributions to...3.1.2 Single Crystal Mossbauer Spectroscopy; 3.1.2.1 Preparation of the single crystal sample; 3.1.2.2 Orientation of the single crystal individuals; 3.1.2.3 Manufacturing of the oriented single crystal samples; 3.1.3 Nuclear Magnetic Resonance and Nuclear Quadrupole Resonance; 3.1.3.1 Basics; 3.2 The Full Quantitative Method to Calculate an efg from First Principles; 3.2.1 Fundamentals of Theoretical Approaches: Density Functional Theory; 3.2.1.1 Historical background; 3.2.1.2 The Nobel Prize winner Walter Kohn; 3.2.1.3 The Nobel Prize winner John A. Pople
3.2.1.4 The self-consistent-charge Xa method3.2.1.5 The evaluation of the multi-centre integrals; 3.2.1.6 The Program WIEN2k by Peter Blaha and Karlheinz Schwarz; 3.3 The Semi-Quantitative Approach to Obtain an efg from Diffractometer Data; 3.3.1 Fundamentals of Diffractometry; 3.3.1.1 Bragg procedure; 3.3.1.2 Powder method; 3.3.1.3 Laue procedure; 3.3.1.4 Theoretical background of some crystallographic properties; 3.3.1.5 Historical background; 3.3.1.6 The Nobel Prize winner Max von Laue; 3.3.1.7 Later contributions; 3.3.2 X-Ray Diffraction; 3.3.2.1 The Buerger Precession Camera
3.3.2.2 The intensity distribution of the reflections3.3.2.3 Generalization of the above example; 3.3.3 Synchrotron Diffraction; 3.3.4 Neutron Diffraction; 3.3.4.1 The diffracted intensities; 3.3.4.2 Corrections of observables; 3.3.4.3 Sample specific corrections; 3.3.4.4 The neutron diffractometers; 3.3.4.5 Preparation of the sample; 3.3.4.6 Experiments at the D15 device for integrated neutrons; 3.3.4.7 Experiments at the D3 for spin-polarized neutrons; 4: The Extension of Pillar 3: The DEN Method; 4.1 The Principal Idea; 4.2 The Hardware Components; 4.3 Description of the Software
4.3.1 The Commercial Software Frame IDL4.3.2 The Preparing Crystallographic Routine EVOX; 4.3.3 The Input of the Experimental and Calculated Structure Factors; 4.3.4 The Main Program DEDLOT and Its Mode of Operation; 4.3.5 The Routine to Identify Series Termination Errors; 5: Application of the DEN on a Representative Example; 5.1 Fe2SiO4: Description of Its Crystallographic and Magnetic Properties; 5.2 Derivation of the Experimental efg by SCMBS; 5.3 Calculation of the Full Quantitative efg by the DFT Method; 5.4 Establishing the Semi-Quantitative efg with the DEN
3.1.1.7 Later contributions to...3.1.2 Single Crystal Mossbauer Spectroscopy; 3.1.2.1 Preparation of the single crystal sample; 3.1.2.2 Orientation of the single crystal individuals; 3.1.2.3 Manufacturing of the oriented single crystal samples; 3.1.3 Nuclear Magnetic Resonance and Nuclear Quadrupole Resonance; 3.1.3.1 Basics; 3.2 The Full Quantitative Method to Calculate an efg from First Principles; 3.2.1 Fundamentals of Theoretical Approaches: Density Functional Theory; 3.2.1.1 Historical background; 3.2.1.2 The Nobel Prize winner Walter Kohn; 3.2.1.3 The Nobel Prize winner John A. Pople
3.2.1.4 The self-consistent-charge Xa method3.2.1.5 The evaluation of the multi-centre integrals; 3.2.1.6 The Program WIEN2k by Peter Blaha and Karlheinz Schwarz; 3.3 The Semi-Quantitative Approach to Obtain an efg from Diffractometer Data; 3.3.1 Fundamentals of Diffractometry; 3.3.1.1 Bragg procedure; 3.3.1.2 Powder method; 3.3.1.3 Laue procedure; 3.3.1.4 Theoretical background of some crystallographic properties; 3.3.1.5 Historical background; 3.3.1.6 The Nobel Prize winner Max von Laue; 3.3.1.7 Later contributions; 3.3.2 X-Ray Diffraction; 3.3.2.1 The Buerger Precession Camera
3.3.2.2 The intensity distribution of the reflections3.3.2.3 Generalization of the above example; 3.3.3 Synchrotron Diffraction; 3.3.4 Neutron Diffraction; 3.3.4.1 The diffracted intensities; 3.3.4.2 Corrections of observables; 3.3.4.3 Sample specific corrections; 3.3.4.4 The neutron diffractometers; 3.3.4.5 Preparation of the sample; 3.3.4.6 Experiments at the D15 device for integrated neutrons; 3.3.4.7 Experiments at the D3 for spin-polarized neutrons; 4: The Extension of Pillar 3: The DEN Method; 4.1 The Principal Idea; 4.2 The Hardware Components; 4.3 Description of the Software
4.3.1 The Commercial Software Frame IDL4.3.2 The Preparing Crystallographic Routine EVOX; 4.3.3 The Input of the Experimental and Calculated Structure Factors; 4.3.4 The Main Program DEDLOT and Its Mode of Operation; 4.3.5 The Routine to Identify Series Termination Errors; 5: Application of the DEN on a Representative Example; 5.1 Fe2SiO4: Description of Its Crystallographic and Magnetic Properties; 5.2 Derivation of the Experimental efg by SCMBS; 5.3 Calculation of the Full Quantitative efg by the DFT Method; 5.4 Establishing the Semi-Quantitative efg with the DEN