Electronic Structures of Giant Magnetocaloric Gd5Si₂Ge₂ Alloy = Electronic Structures of Giant Magnetocaloric Gd5Si₂Ge₂ Alloy

다국어 초록 (Multilingual Abstract)

The electronic structures of Gd_5Si₂Ge₂ compound, which has a giant magnetocaloric effect, in the monoclinic and orthorhombic phases were calculated using the tight-binding linear-muffin-tin-orbital method within the atomic-sphere approximation. The calculated total energies of the monoclinic and orthorhombic structures in the paramagnetic phase confirm that the orthorhombic structure is more stable than monoclinic structure. The density of states (DOS) at the Fermi level of the orthorhombic phase is higher than that of the monoclinic phase in the paramagnetic phase, fulfilling the Stoner criterion. The calculated charge density verified the breaking of Ge(Si)-Ge(Si) bonding in the basal plane upon the orthorhombic→monoclinic phase transition. The DOS curve fairly well reproduces the photoemission spectrum.

목차 (Table of Contents)

• Abstract
  
• 1. Introduction
  
• 2. Calculational Details
  
• 3. Results and Discussion
  
• 4. Conclusions and Further Suggestions
  
• Acknowledgments
  
• References