Dresden 2009 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 46: Electronic Properties II

MM 46.4: Talk

Thursday, March 26, 2009, 17:30–17:45, IFW B

First-principle study of the connection between structure and electronic properties of gallium — •Elena Voloshina¹, Krzysztof Rosciszewski², and Beate Paulus¹ — ¹Institut für Chemie und Biochemie - Physikalische und Theoretische Chemie, Freie Universität Berlin, Germany — ²Institute of Physics, Jagiellonian university, Reymonta 4, 30059 Krakow, Poland

Different structures of gallium have been studied by means of density functional theory (DFT). The density of states of orthorhombic α-Ga, the only elemental solid exhibiting both metallic and molecular character at zero pressure, shows a pseudogap at the Fermi energy. Complex analysis of the relation between lattice structure and the corresponding electronic properties allows us to throw a light upon an origin of the pseudogap. We have found that the free-electron-like behavior which is a property of the high-pressure bct and fcc phases of gallium depends strongly on the arrangement of atoms in the buckled planes, one of the building blocks of the orthorhombic gallium.