Electronic Structure and Physical Properies of Solids : the Uses of the LMTO Method Lectures of a Workshop Held at Mont Saint Odile, France, October 2-5,1998

This book displays the latest developments in the determinatioin of the electronic structure of solids and the physical properties which can be described from the electronic structure. Special emphasis is placed on the Linear Muffin Tin Orbital method for ground state and excited state calculation. The state-of-the-art of the formalisms is presented, from the venerable Atomic Sphere Approximation to the Full Potential schemes. The efficiency of this method is shown in various situations: magnetic properties, interlayer exchange coupling, metallic alloys, d- and f-electron systems. The latter part of the book is devoted to large-scale real-space calculations, including an introduction to sparse direct methods. With the aim of maximizing tutorial value, experts in each domain present over ten years of work, which has been published only in specialised papers before and now becomes available for researchers as well as students and teachers in solid state physics or materials science. Developing the MTO Formalism....Pages 3-84 From ASA Towards the Full Potential....Pages 85-114 A Full-Potential LMTO Method Based on Smooth Hankel Functions....Pages 114-147 Full-Potential LMTO Total Energy and Force Calculations....Pages 148-167 Excited States Calculated by Means of the Linear Mu.n-Tin Orbital Method....Pages 168-190 Fully Relativistic Band Structure Calculations for Magnetic Solids - Formalism and Application....Pages 191-246 First Principles Theory of Magneto—Crystalline Anisotropy....Pages 247-285 On the Implementation of the Self-Interaction Corrected Local Spin Density Approximation for d- and f-Electron Systems....Pages 286-312 Ab Initio Theory of the Interlayer Exchange Coupling....Pages 313-346 Disordered Alloys and Their Surfaces: The Coherent Potential Approximation....Pages 349-378 Locally Self-Consistent Green’s Function Method and Its Application in the Theory of Random Alloys....Pages 379-398 Sparse Direct Methods: An Introduction....Pages 401-415 Real-Space Tight-Binding LMTO Approach to Magnetic Anisotropy: Application to Nickel Films on Copper....Pages 416-433 Combining Real Space and Tight Binding Methods for Studying Large Metallic Systems....Pages 434-458

a Very Comprehensive Book, Enabling The Reader To Understand The Basic Formalisms Used In Electronic Structure Determination And Particularly The Muffin Tin Orbitals Methods. The Latest Developments Are Presented, Providing A Very Detailed Description Of The Full Potential Schemes. This Book Will Provide A Real State Of The Art, Since Almost All Of The Contributions On Formalism Have Not Been, And Will Not Be, Published Elsewhere. This Book Will Become A Standard Reference Volume. Moreover, Applications In Very Active Fields Of Today's Research On Magnetism Are Presented. A Wide Spectrum Of Such Questions Is Covered By This Book. For Instance, The Paper On Interlayer Exchange Coupling Should Become A Classic, Since There Has Been Fantastic Experimental Activity For 10 Years And This Can Be Considered To Be The Final Theoretical Answer To This Question. This Work Has Never Been Presented In Such A Complete Form.

Lectures of a Workshop Held at Mont Saint Odile, France, October 2-5, 1998