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The present work is a study of the electronic structure and bonding of the class of materials often called skutterudites. These materials have received much attention during the past decade, largely because their thermoelectric properties are rather easily modified and improved. Most investigations have been into synthesizing materials and measuring their thermoelectric properties. There have also been several theoretical studies of their electronic structure. However, there have been fewer experimental studies of the bonding of these materials. In this thesis, electron energy-loss spectroscopy and x-ray photoelectron and Auger spectroscopy have been used together with density functional calculations to study the electronic structure of skutterudites. This combination of experimental and theoretical methods may be mutually beneficial, and the aim of this thesis is to bridge the gap between theoretical considerations and experimental investigations of the bonding

physical review. b, condensed matter and materials physics

Density-functional band-structure calculations for La-, Y-, and Sc-filled<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>CoP</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>-based skutterudite structures

Density-functional band-structure calculations for La-, Y-, and Sc-filledCoP3-based skutterudite structures