SKM 2023 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 12: Poster I

MM 12.15: Poster

Monday, March 27, 2023, 18:15–20:00, P2/OG1+2

Investigation of bonding mechanism between early transition metals and antimony — •Carolin Petersen, Christian Stenz, and Matthias Wuttig — I. Institute of Physics (IA), RWTH Aachen University

Using density functional theory (DFT) one can calculate the number of electron transferred (ET) and electron shared (ES) for crystalline materials. By plotting ET and ES for different materials on the x- and y- axes, the so-called bonding map is created. It can categorize the different bonding mechanisms, like covalent, ionic, metallic or metavalent and can predict properties such as the band gap, effective coordination number, electrical conductivity, or Born effective charge.

This algorithm works especially for crystalline s- and p-bonded materials. Due to the complexity of d-orbitals in early transition metals, it is unclear how to reasonably normalize ET in that case. The question is where such systems with bonding between d- and p-electrons are located in the bonding map. By examining the properties of such a material, the region in the bonding map can be identified reversely.

Therefore, TiSb is produced by co-sputter deposition and the amorphous phase is investigated by means of electrical transport, e.g. by Hall- and magneto-resistance measurements down to 2K. It is assumed that TiSb is an exotic metal and shows unconventional transport properties.