|About this Abstract
||2021 TMS Annual Meeting & Exhibition
||Alloys and Compounds for Thermoelectric and Solar Cell Applications IX
||Electronic Structure and Transport Properties of Some Boron-rich Ternary Compounds
||Rabih Al Rahal Al Orabi, Takao Mori, Jean-François Halet, Gautier Regis
|On-Site Speaker (Planned)
Compounds containing planar boron sheets are of current interest because of the important role of such sheets in the superconducting behavior of MgB<sub>2</sub>. Among them, solid state ternary borides of stoichiometry REMB<sub>4</sub>  such as YCrB<sub>4</sub> (RE = rare earth metal and M = transition metal or heavy main group atom) exhibit infinite two-dimensional layers of boron atoms with topologies different from that encountered in MgB<sub>2</sub> . Parameters such as the symmetry, the electron count and the nature of the RE and M elements will be analyzed with the aid of density-functional band structure calculations to address the issues of structural arrangement and some physical properties, in particular thermoelectrical properties. Vibrational properties from phonon calculations will also be presented.
<br> Yu. B. Kuz’ma, S. I. Svarichevskaya, Sov. Phys. Crystallogr. 17, 569 (1972).
<br> S. Lassoued, R. Gautier, A. Boutarfaia, J.-F. Halet, J. Organomet. Chem. 695, 983 (2010).
||Modeling and Simulation, Electronic Materials, Energy Conversion and Storage