Electronic Structure of Disordered Alloys, Surfaces and Interfaces

1. Front Matter

   Pages i-xv

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2. Introduction

   • Ilja Turek, Václav Drchal, Josef Kudrnovský, Mojmír Šob, Peter Weinberger

   Pages 1-36

3. Linear Muffin-Tin Orbital (LMTO) Method

   • Ilja Turek, Václav Drchal, Josef Kudrnovský, Mojmír Šob, Peter Weinberger

   Pages 37-58

4. Green Function Method

   • Ilja Turek, Václav Drchal, Josef Kudrnovský, Mojmír Šob, Peter Weinberger

   Pages 59-112

5. Coherent Potential Approximation (CPA)

   • Ilja Turek, Václav Drchal, Josef Kudrnovský, Mojmír Šob, Peter Weinberger

   Pages 113-135

6. Selfconsistency Within Atomic Sphere Approximation

   • Ilja Turek, Václav Drchal, Josef Kudrnovský, Mojmír Šob, Peter Weinberger

   Pages 137-157

7. Relativistic Theory

   • Ilja Turek, Václav Drchal, Josef Kudrnovský, Mojmír Šob, Peter Weinberger

   Pages 159-194

8. Bulk Systems, Overlayers and Surfaces

   • Ilja Turek, Václav Drchal, Josef Kudrnovský, Mojmír Šob, Peter Weinberger

   Pages 195-224

9. Magnetic Properties

   • Ilja Turek, Václav Drchal, Josef Kudrnovský, Mojmír Šob, Peter Weinberger

   Pages 225-257

10. Effective Interatomic Interactions in Alloys

    • Ilja Turek, Václav Drchal, Josef Kudrnovský, Mojmír Šob, Peter Weinberger

    Pages 259-286

11. Numerical Implementation

    • Ilja Turek, Václav Drchal, Josef Kudrnovský, Mojmír Šob, Peter Weinberger

    Pages 287-309

12. Back Matter

    Pages 311-317

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At present, there is an increasing interest in the prediction of properties of classical and new materials such as substitutional alloys, their surfaces, and metallic or semiconductor multilayers. A detailed understanding based on a thus of the utmost importance for fu­ microscopic, parameter-free approach is ture developments in solid state physics and materials science. The interrela­ tion between electronic and structural properties at surfaces plays a key role for a microscopic understanding of phenomena as diverse as catalysis, corrosion, chemisorption and crystal growth. Remarkable progress has been made in the past 10-15 years in the understand­ ing of behavior of ideal crystals and their surfaces by relating their properties to the underlying electronic structure as determined from the first principles. Similar studies of complex systems like imperfect surfaces, interfaces, and mul­ tilayered structures seem to be accessible by now. Conventional band-structure methods, however, are of limited use because they require an excessive number of atoms per elementary cell, and are not able to account fully for e.g. substitu­ tional disorder and the true semiinfinite geometry of surfaces. Such problems can be solved more appropriately by Green function techniques and multiple scattering formalism.

• alloy
• complex system
• corrosion
• crystal
• electronic structure
• geometry
• material
• materials science
• metals
• Potential
• scattering
• semiconductor
• solid-state physics

• Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Brno, Czech Republic

  Ilja Turek, Mojmír Šob

• Institute of Physics, Academy of Sciences of the Czech Republic, Prague, Czech Republic

  Václav Drchal, Josef Kudrnovský

• Institute for Technical Electrochemistry, Technical University of Vienna, Austria

  Václav Drchal, Josef Kudrnovský, Peter Weinberger

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