Structural and Electronic Properties of Advanced Materials: Photoemission and First Principles Calculations

Photoemission techniques and first principles calculations have been employed in the investigation of structural and electronic properties of several advanced materials systems. The materials chosen here are diamond and mixed nitride semiconductors as well as quasicrystals.

The stability and the electronic structure of mixed nitride alloys, SiC/(III-V) interfaces and the new compounds of carbon phosphide are predicted using first principles theory. With the combination of photoemission techniques and first principles theory, the electronic properties of oxygenated diamond surfaces have been investigated. Using quantitative x-ray photoelectron diffraction (XPD) analysis, the atomic scale surface structure of the quasicrystal Al70Pd21Mn9 has been studied. The possible method to design XPD experiment from theoretical simulation is also discussed.

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