The LMTO Method

1. Front Matter

   Pages I-IX

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2. Introduction

   • Hans L. Skriver

   Pages 1-16

3. Canonical Band Theory

   • Hans L. Skriver

   Pages 17-36

4. One-Electron States in a Single Sphere

   • Hans L. Skriver

   Pages 37-47

5. Physically Significant Parameters

   • Hans L. Skriver

   Pages 48-64

6. The Linear Method

   • Hans L. Skriver

   Pages 65-81

7. The Atomic-Sphere Approximation (ASA)

   • Hans L. Skriver

   Pages 82-99

8. Ground-State Properties

   • Hans L. Skriver

   Pages 100-114

9. Many Atoms per Cell

   • Hans L. Skriver

   Pages 115-123

10. Computer Programmes

    • Hans L. Skriver

    Pages 124-260

11. Self-Consistent Potential Parameters for 61 Metals

    • Hans L. Skriver

    Pages 261-266

12. List of Symbols

    • Hans L. Skriver

    Pages 267-271

13. Back Matter

    Pages 273-286

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The simplifications of band-structure calculations which are now referred to as linear methods were introduced by Ole K. Andersen almost ten years ago. Since then these ideas have been taken up by several workers in the field and translated into computer programmes that generate the band structure of almost any material. As a result, running times on computers have been cut by orders of magnitude. One of the strong motivations behind the original proposal was a desire to give the conventional methods' a physically meaningful content which could be understood even by the non-specialist. Unfortunately, this aspect of lin­ ear methods seems to have been less well appreciated, and most workers are content to use the latter as efficient computational schemes. The present book is intended to give a reasonably complete description of one particular linear method, the Linear Muffin-Tin Orbital (LMTO) method, without losing sight of the physical content of the technique. It is also meant as a guide to the non-specialist who wants to perform band-structure calculations of his own, for example, to interpret experimental results. For this purpose the book contains a set of computer programmes which allow the user to perform full-scale self-consistent band-structure calculations by means of the LMTO method. In addition, it contains a listing of self-con­ sistent potential parameters which, for instance, may be used to generate the energy bands of metallic elements.

• Elektronenstruktur
• LMTO-Methode
• band structure
• band theory
• electron
• energy
• experiment
• structure

• Fysikafdelingen, Forsögsanlag Risø, Roskilde, Denmark

  Hans L. Skriver

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