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Electronic Structure of Th₇Ru₃

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Sahakyan M., Tran V.

Acta Physica Polonica A

2018

vol. 133

issue 3

751-754

We report the results of scalar and fully relativistic electronic structure calculations for nonsuperconducting Th₇Ru₃, using the full-potential linearized-muffin-thin-orbital and full-potential linearized augmented-plane wave methods. The obtained data, including electronic band structures, density of states, Fermi surfaces and electron localization function, reveal the presence of anisotropic spin-orbit coupling but its strength, exposed by splitting energies of the order of 10-40 meV, is much weaker as compared to those of Th₇Fe₃ or Th₇Co₃ superconductors. Moreover, the lack of Van Hove singularity near the Fermi level underscores a key point of the non-occurrence of superconductivity in the studied compound.

Electronic Band Structure of Ru₃Sn₇

100%

Sahakyan M., Tran V.

Acta Physica Polonica A

2015

vol. 127

issue 2

303-305

The first-principle band structure calculations for Ru₃Sn₇ and Mo₃Sb₇ were carried out using the full-potential linearized muffin tin orbital method. It was shown that the valence band contribution is mainly due to the 4d electrons of Ru(Mo), while the contribution from the 5p-Sn(Sb) orbitals is relatively small. Furthermore, the 4d and 5p orbitals located near the Fermi level have the non-hybridized characters, thus presumably contributing independently to the total density of states. A comparison of the density of states of two compounds reveals an essential difference in the structures and magnitudes. We estimated the mass enhancement factor and Stoner product and discussed these differences regarding to electronic and magnetic behaviour of these compounds.

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2 Acta Physica Polonica A

1 2018

1 2015

2 Sahakyan M.

2 Tran V.

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Electronic Structure of Th₇Ru₃

Electronic Band Structure of Ru₃Sn₇