Theoretical search for superconductivity in Sc3XB perovskites and weak ferromagnetism in Sc3X (X = Tl, In, Ga, Al)

TL;DR

This paper explores the potential for superconductivity and weak ferromagnetism in a new family of intermetallic perovskites, using electronic structure calculations to predict their properties and compare them with known superconductors.

Contribution

It introduces a theoretical framework predicting superconductivity in Sc3XB compounds and suggests weak ferromagnetism in Sc3X, supported by detailed electronic structure calculations.

Findings

Superconductivity likely in Sc3XB compounds based on McMillan--Hopfield parameters.

Weak ferromagnetism possible in Sc3X (X=Tl, In) due to small magnetic moments.

Comparison shows favorable trends for superconductivity in these materials.

Abstract

A possibility for a new family of intermetallic perovskite superconductors Sc3XB, with X = Tl, In, Ga and Al, is presented as a result of KKR electronic structure and pseudopotential phonon calculations. The large values of computed McMillan--Hopfield parameters on scandium suggest appearance of superconductivity in Sc3XB compounds. On the other hand, the possibility of weak itinerant ferromagnetic behavior of Sc3X systems is indicated by the small magnetic moment on Sc atoms in two cases of X =~ l and In. Also the electronic structure and resulting superconducting parameters for more realistic case of boron--deficient systems Sc3XB_x are computed using KKR--CPA method, by replacing boron atom with a vacancy. The comparison of the calculated McMillan--Hopfield parameters of the Sc3XB series with corresponding values in MgCNi3 and YRh3B superconductors is given, finding the favorable trends for superconductivity.