Electronic structure of the double perovskite Ba2Er(Nb,Sb)O 6

In this work, we present a detailed study of the structural and the electronic structure of the double perovskite Ba2Er(Nb,Sb)O 6. All calculations were performed with the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) based on the Density Functional Theory (DFT). From the minimization of energy as a function of volume using the Murnaghan's state equation has been obtained the equilibrium lattice parameter and the bulk modulus of these compounds. The study of the electronic structure was based in the analysis of the electronic density of states (DOS), and the density of charge, showing that these compounds have a total magnetic moment of 3.0 μB per formula unit due to Er atoms.Fil: Gil Rebaza, Arles Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Deluque Toro, Crispulo Enrique. Universidad Popular del Cesar; ColombiaFil: Téllez Landínez, D. A. Universidad Nacional de Colombia; ColombiaFil: Roa Rojas, J.. Universidad Nacional de Colombia; Colombi

Electronic structure of the double perovskite Ba2Er(Nb,Sb)O 6

In this work, we present a detailed study of the structural and the electronic structure of the double perovskite Ba2Er(Nb,Sb)O6. All calculations were performed with the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) based on the Density Functional Theory (DFT). From the minimization of energy as a function of volume using the Murnaghan's state equation has been obtained the equilibrium lattice parameter and the bulk modulus of these compounds. The study of the electronic structure was based in the analysis of the electronic density of states (DOS), and the density of charge, showing that these compounds have a total magnetic moment of 3.0 μB per formula unit due to Er atoms.Instituto de Física La Plat

Electronic structure of the double perovskite Ba2Er(Nb,Sb)O 6

In this work, we present a detailed study of the structural and the electronic structure of the double perovskite Ba2Er(Nb,Sb)O6. All calculations were performed with the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) based on the Density Functional Theory (DFT). From the minimization of energy as a function of volume using the Murnaghan's state equation has been obtained the equilibrium lattice parameter and the bulk modulus of these compounds. The study of the electronic structure was based in the analysis of the electronic density of states (DOS), and the density of charge, showing that these compounds have a total magnetic moment of 3.0 μB per formula unit due to Er atoms.Instituto de Física La Plat

Sistema automático no destructivo para la medición de resistencia eléctrica en superconductores de alta temperatura crítica

En este trabajo se presenta el diseño y funcionamiento de un sistema capaz de efectuar medidas de resistividad eléctrica en función de la temperatura en materiales superconductores de tipo perovskita. Se describe una técnica novedosa de medición a presión, que obvia la elaboración de contactos de plata sobre la muestra. Además, permite una aplicación eficaz de los factores de corrección que facilitan la conversión de la resistencia a la resistividad eléctrica. Finalmente, se presentan mediciones de resistividad eléctrica en función de la temperatura para materiales superconductores de tipo perovskita en formas de disco y de paralelepípedo

Ab Initio Study of Half-Metallic Feature and Electronic Structure of A 2 FeMoO 6 (A=Ba,Ca) Magnetic System

We report several ab initio calculations performed over the A 2 FeMoO 6 (A=Ba, Ca) double perovskite. Results show that it is an insulator for the spin up orientation and conductor for the other one. We investigate the electronic structure of A 2 FeMoO 6 by means calculations of density of states for both spin orientations, based on the Density Functional Theory and the Linearized Augmented Plane Waves method. For the exchange correlation potential we chose the Generalized Gradient Approximation since this potential consider the difference between the electronic densities for the two distinct spin orientations from the beginning. The density of states is calculated by the histogram method and the position of the Fermi level is found by integrating over the density of states for both spin orientations. With the calculated densities of states, the half metallic properties of these compounds can be observed with the position of the Fermi level. Our results are in agreement of the Sarma's methodology, who considers a new mechanism for the magnetic interactions responsible for the magnetism on the A 2 FeMoO 6 family. We also calculate the cell dimensions that minimize the total energy for each configuration using the Murnaghan equation state

EXPERIMENTAL AND THEORETICAL STUDY OF THE STRUCTURAL, MAGNETIC AND ELECTRONIC PROPERTIES OF THE BA2GDSBO6 PEROVSKITE

In this work the procedure to the synthesis of Ba2GdSbO6 complex perovskite by the solid-state reaction method is reported. Theoretically a study of the crystalline and electronic structure was performed into the framework of the Density Functional Theory (DFT). The most stable structure is obtained to be a rhombohedral perovskite with a lattice constant a=6,0840 Å.  Due the occurrence of a mean energy gap of 2,84 eV close to the Fermi level for both up and down spin polarizations this material is classifies as insulator.  The effective magnetic moment of material obtained from the calculations was 7,0 mB. The crystalline structure was analyzed through the X-ray diffraction technique and Rietveld refinement of the experimental data. Results are strongly in agreement with those theoretically predicted. Magnetic response was studied from measurements of magnetic susceptibility as a function of temperature. Results reveal the paramagnetic feature of this material in the temperature regime from 50 K up to 300 K. From the fitting with the Curie law the effective magnetic moment was obtained to be 8,1 mB, which is slightly higher that the theoretical value for the Gd3+ isolated cation predicted by the theory of paramagnetism. The energy gap obtained from experiments of diffuse reflectance is relatively in agreement with the theoretical predictions. The dielectric constant as a function of applied frequencies at room temperature was measured. Results reveal a decreasing behavior with a high value of dielectric constant at low applied frequencie