Effect of the tetragonal distortion on the electronic structure, phonons and superconductivity in the Mo3Sb7 superconductor

• Effect of the tetragonal distortion on physical properties of Mo3Sb7 studied.
• Increase of the electron–phonon coupling constant and superconducting Tc found.
• Various static ordered and disordered magnetic states investigated.
• Noncentrosymmetric state due to magnetic properties suggested.

Effect of tetragonal distortion on the electronic structure, dynamical properties and superconductivity in Mo3Sb7 is analyzed using first principles electronic structure and phonon calculations. Rigid muffin tin approximation (RMTA) and McMillan formulas are used to calculate the electron–phonon coupling constant λ and superconducting critical temperature. Our results show, that tetragonal distortion has small, but beneficial effect on superconductivity, slightly increasing λ, and the conclusion that the electron–phonon mechanism is responsible for the superconductivity in Mo3Sb7 is supported. The spin-polarized calculations for the ordered (ferromagnetic or antiferromagnetic), as well as disordered (disordered local moment) magnetic states yielded non-magnetic ground state. We point out that due to its experimentally observed magnetic properties the tetragonal Mo3Sb7 might be treated as noncentrosymmetric superconductor, which could have influence for the pairing symmetry. In this context the relativistic band structure is calculated and spin–orbit interaction effects are discussed.

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