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The Difference Electron Nanoscope Methods and Applications 1st Edition by Werner Lottermoser ISBN 9814774014 9789814774017

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The difference electron nanoscope methods and applications 1st Edition Werner Lottermoser Digital Instant Download

Author(s): Werner Lottermoser
ISBN(s): 9789814774017, 9814774014
Edition: 1
File Details: PDF, 5.66 MB
Year: 2017
Language: english
SKU: EB-6637812 Category: Tag:

The Difference Electron Nanoscope Methods and Applications 1st Edition by Werner Lottermoser – Ebook PDF Instant Download/Delivery: 9814774014, 9789814774017
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ISBN 10: 9814774014 
ISBN 13: 9789814774017
Author: Werner Lottermoser

This book deals with the difference electron nanoscope (DEN), whose principles have been invented and realised by the book author. The DEN is based on a smart combination of diffractometric and spectroscopic data and uses a visualisation of three-dimensional difference electron densities (in our case stemming from 3d orbitals) in order to obtain the key quantity involved, the electric field gradient (efg). However, the DEN is no machine, as the title of the book might infer. It is a computer program running on a fast computer system displaying 3D difference electron hyperareas floating in space and the relevant efg as a wire frame model within the unit cell of the sample involved. In this sense, it acts on a sub-nanometer scale (hence the term “nanoscope”) and generates images of uncompared symmetrical and physical evidence—and beauty. For the first time, diffractometry and spectroscopy have been integrated for the common synergetic effects that may contribute to a better understanding of electric and magnetic interactions in a crystal. The experimental derivation of the common quantity, the efg, is not confined to iron-containing samples, as the use of Mössbauer spectroscopy might infer, but can also be determined by nuclear quadrupole resonance that is not confined to special nuclides. Hence, the DEN can be applied to a huge multitude of scientifically interesting specimens since the main method involved, diffractometry in a wide sense, has no general limitations at all. So it is a rather universal method, and the monograph might contribute to a wide distribution of the method in the scientific world. Has anyone seen a real orbital before: a real orbital distribution in a crystal unit cell together with its efg tensor ellipsoid? In this book, one can see it.

The Difference Electron Nanoscope Methods and Applications 1st Table of contents:

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 method
3.2.1.5 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 reflections
3.3.2.3 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 IDL
4.3.2 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
5.5 Combination and Comparison of the Obtained efg Results
5.6 Derivation of the Magnetic Structure by Neutron Diffraction
5.7 The Internal Magnetic Field H(0) Determined by SCMBS
5.8 The Contribution of the DEN to Magnetic Coupling
6. Summary and Outlook

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Werner Lottermoser,Electron Nanoscope,Applications