Search for Sc3XB (X=In,Tl,Ga,Al) perovskites superconductors and proximity of weak ferromagnetism

B. Wiendlocha; J. Tobola; S. Kaprzyk

doi:10.1103/PhysRevB.73.134522

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Search for Sc3XB (X=In,Tl,Ga,Al) perovskites superconductors and proximity of weak ferromagnetism

B. Wiendlocha, J. Tobola, S. Kaprzyk

DOI 10.1103/PhysRevB.73.134522 · Physical Review B

T1

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Abstract

A possibility for an additional family of intermetallic perovskite superconductors Sc3XB, with X=Tl, In, Ga, and Al, is presented as a result of Korringa-Kohn-Rostoker (KKR) electronic structure and pseudopotential phonon calculations. The large values of computed McMillan-Hopfield parameters on scandium suggest the 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 the two cases of X=Tl and In. In addition, the electronic structure and resulting superconducting parameters for the realistic case of boron-deficient systems Sc3XBx are computed, using KKR method with the coherent potential approximation, by replacing boron atom with a vacancy. The comparison of the calculated McMillan-Hopfield parameters of the Sc3XB series with corresponding values in related MgCNi3 and YRh3B superconductors is also shown, finding favorable trends for superconductivity.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
Sc3TlB Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Sc3InB Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Sc3GaB Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Sc3AlB Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
MgCNi3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	8	Pressure not reported	unknown
YRh3B Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.76	Pressure not reported	unknown