Publications
High-throughput study of the structural stability and thermoelectric properties of transition metal silicides
I. Opahle, A. Parma, E. J. McEniry, R. Drautz, G. Madsen.
New Journal of Physics, 15, 105010, (2013)
Abstract
The phase stability, electronic structure and transport properties of
binary 3d, 4d and 5d transition metal silicides are investigated using highthroughput
density functional calculations. An overall good agreement is found
between the calculated 0K phase diagrams and experiment. We introduce
descriptors for the phase-stability and thermoelectric properties and hereby
identify several candidates with potential for thermoelectric applications. This
includes known thermoelectrics like Mn4Si7, -FeSi2, Ru2Si3 and CrSi2 as
well as new potentially meta-stable materials like Rh3Si5, Fe2Si3 and an
orthorhombic CrSi2 phase. Analysis of the electronic structure shows that the
gap formation in most of the semiconducting transition metal silicides can be
understood with simple hybridization models. The transport properties of the
Mn4Si7, Ru2Ge3 and Ir3Si5 structure types and the orthorhombic CrSi2 phase
are discussed. The calculated transport properties are in good agreement with
available experimental data. It is shown that a better thermoelectric performance
may be achieved upon optimal doping. Finally, the high-throughput data are
analysed and rationalized using a simple tight-binding model.
DOI: 10.1088/1367-2630/15/10/105010
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