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

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