Electronic structure and magnetism in Ru-based perovskites

Photoemission, electronic structure, and magnetism in VPd3.

Electronic structure and magnetism of Fe1ÀxPdx alloys

An ab initio linearized augmented plane-wave method has been employed to calculate the electronic and magnetic structures of both face-centered-cubic and body-centered-cubic Fe12xPdx alloys with x50.25, 0.50, and 0.75, respectively. Decreasing the Pd content in Fe12xPdx alloy from x51, the magnetic ordering of fcc Fe12xPdx changes from paramagnetism to ferromagnetism, ferrimagnetism, and finall...

Electronic Structure Study of Copper-containing Perovskites

Electronic structure of Fe- vs. Ru-based dye molecules.

In order to explore whether Ru can be replaced by inexpensive Fe in dye molecules for solar cells, the differences in the electronic structure of Fe- and Ru-based dyes are investigated by X-ray absorption spectroscopy and first-principles calculations. Molecules with the metal in a sixfold, octahedral N cage, such as tris(bipyridines) and tris(phenanthrolines), exhibit a systematic downward shi...

Electronic structure, photoemission, and magnetism in Gd2Co and Er2Co glasses.