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Geometry, electronic structure and electronic transport properties of structurally modified C(o)Sb(3)

First principles DFT methods were applied to calculate suitable models of 14 structurally modified C(o)Sb(3). Changes induced on the geometry, electronic structure and electronic transport properties (ETPs) from frame-substitution (at 8c and/or 24g positions), voids filling (2a position) and a combination of these two structural modifications of C(o)Sb(3) have been detailed. Dopant atoms included Ni, Fe, Te, Sn, La, Ba.

Effects on geometry, electronic structure and ETPs of different structural sittings for the dopants allowed to assess which sittings realize or are most favourable for a given dopant (or combination of dopants) or which is the maximum amount allowed for a given dopant at a given position. For instance Te preferentially locates at 24g positions rather than at 2a position and La can fill only about 1/8 of the cubic voids of C(o)Sb(3). Density of states and their atomic projections on the atoms responsible of structural changes along with calculated electronic transport properties have enlightened the different role played by La, Ba, and Ni as fillers.

Further information was provided by the atomic charges obtained within the Quantum Theory of Atoms in Molecules approach and by the atomic contributions to the electronic bands around the Fermi energy.

More information on the NANOTHERMEL project can be found at:

Reported by

Italian National Research Council
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