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

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.Comment: 13 pages, 13 figures. v3 - revise

Superconductivity of Mo3Sb7 from first principles

Superconductivity in Mo3Sb7 is analyzed using the combined electronic structure and phonon calculations, and the electron--phonon coupling constant \lambda_{ph}=0.54 is determined from first principles. This value explains the experimental value of the superconducting critical temperature T_c=2.2 K. The possible influence of spin fluctuations and spin gap on the superconductivity in Mo3Sb7 is discussed, and electron--paramagnon interaction is found to be weak.Comment: 4 pages, 4 figures. To be published in Phys. Rev.

Electronic structure, magnetism and spin fluctuations in the superconducting weak ferromagnet Y4Co3

Results of the first principles study on the electronic structure and magnetism of the superconducting weak ferromagnet Y$_4$Co$_3$, are presented. Using the full potential Korringa-Kohn-Rostoker (FP-KKR) method, densities of states, dispersion curves and magnetic moments were calculated for quasi-ordered structural model of the compound in the framework of the local density approximation. Spin-polarized KKR calculations confirm that weak ferromagnetic properties of Y$_4$Co$_3$ can be attributed to only one cobalt atom located on (2b) site in the unit cell, while other twenty Co and Y atoms acts as a diamagnetic environment. Moreover, the magnetic Co atoms form a quasi-one-dimensional chains along $z$ direction. The magnitude of Co(2b) magnetic moment ($0.55~\mu_B$) markedly overestimates the experimental value (0.23~$\mu_B$), which suggests the importance of spin fluctuations in this system. Calculated distribution of spin magnetization in the unit cell provides a background for discussion of the coexistence of ferromagnetism and superconductivity in Y$_4$Co$_3$. Finally, the effect of pressure on magnetism is discussed and compared with experimental data, also supporting weak ferromagnetic behaviors in the system.Comment: 10 pages, 10 figures, To be published in Phys. Rev.

Giant magnetocaloric effect in Mn 1-t (Ti 0.5 V 0.5 ) t as compounds near room temperature

International audienceMn 1-t (Ti 0.5 V 0.5) t As compounds with t varying from 0 to 0.20 were synthesised by arc melting and subsequently annealed. The X-ray diffraction analysis reveals pure and fairly crystallised samples. Magnetisation measurements show that the Curie temperature decreases to room temperature with t the substitution rate. The sharp and abrupt character of the 1 st order transition of MnAs-type turns to a less marked variation of the magnetic entropy in the vicinity of the transition temperature, profit made to a wider temperature range of MCE efficiency