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We present the results of superconductivity, normal state magnetic susceptibility and heat capacity measurements on the tetragonal CaLa 1-x Pr x BaCu 3 O 7 compound. Ac susceptibility measurements show that the transition temperature T c of the unsubstituted sample decreases with an increase in the Pr concentration. Normal state dc magnetic susceptibility measurements performed in an applied field of 0.5 T show a Curie–Weiss behaviour in terms of the paramagnetic moment of Pr. The effective paramagnetic moment of Pr appears to be intermediate between those of the free Pr 3+ and Pr 4+ ions. For the nonsuperconducting samples i.e., x = 0.70 and 1.0, we observe an antiferromagnetic ordering temperature T N of nearly 4 K and 8 K respectively. The X-ray diffraction results show that the CaPrBaCu 3 O 7 compound is free from other phases, having a minor (less than 8%, in terms of peak intensity) impurity phase. The lower T N (8 K) of PrBaCaCu 3 O 7 as compared to the known antiferromagnetic ordering temperature of 17 K for PrBa 2 Cu 3 O 7 indicates a less deleterious effect of Pr in the present case.

Perovskite-like materials, which include magnetic elements, have relevance because their technological perspectives of applications in the spintronics industry. In this work, the magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 of the perovskite-like manganite are investigated. Calculations are carried out through the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient (GGA) and Local Density (LDA) approximations, including spin polarization. From the minimization of energy as a function of volume using the Murnaghan's state equation the equilibrium lattice parameter and cohesive properties of this compound were obtained. The study of the electronic structure was based in the analysis of the electronic density of states (DOS), and the band structure, showing that this compound evidences an effective magnetic moment of 3.0 µB. The pressure and temperature dependence of specific heat, entropy, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior CV≈CP was found at temperatures below T = 400 K, with Dulong-Petit limit values, which are quite higher than those, reported for simple perovskites.Keywords: perovskite material; electronic structure; thermodynamic properties; DFT.Análisis ab-initio de las propiedades magnéticas, estructurales, electrónicas y termodinámicas de la manganita Ba 2 TiMnO 6 Resumen Los materiales de tipo perovskita que incluyen elementos magnéticos son relevantes debido a sus perspectivas de aplicabilidad tecnológica en la industria de la espintrónica. En este trabajo fueron investigadas las propiedades magnéticas, estructurales, electrónicas y termodinámicas de la manganita de tipo perovskita Ba2TiMnO6. Los cálculos fueron realizados a través del método del potencial de ondas planas aumentadas y linealizadas (FP-LAPW), en el marco de la Teoría del Funcional Densidad (DFT), con efectos de intercambio y correlación en las aproximaciones de gradiente generalizado (GGA) y de densidad local (LDA), incluyendo polarización de espín. A partir de la minimización de la energía en función del volumen, usando la ecuación de estado de Murnaghan se obtuvieron los parámetros de equilibrio de la red las propiedades de cohesión de este compuesto. El estudio de la estructura electrónica se basó en el análisis de la densidad de estados (DOS) y la estructura de bandas, mostrando que este compuesto evidencia un momento magnético efectivo de 3.0 µB. la dependencia con la temperatura y la presión del calor específico, la entropía, el coeficiente de expansión térmica, la temperatura de Debye y el parámetro de Grüneisen fueron calculados mediante DFT a partir de la ecuación de estado, usando el modelo cuasi-armónico de Debye. Se encontró que el calor específico CV≈CP para temperaturas por debajo de T = 400 K, con un lí...

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