With the help of density functional theory calculations, we explored the recently synthesized double perovskite material Ca2CrOsO6 and found it to be a ferrimagnetic insulator with a band gap of ∼0.6 eV.
In this paper we shall study three binary alloy systems, one constituent of which is Mn. The other constituents are chosen from a particular column of the periodic table: Ni(3d), Pt (4d) and Pd (5d). As we go down the column, the d-bands become wider, discouraging spin-polarization. In a disordered alloy, the situation becomes more complicated, as the exchange interaction between two atoms is environment dependent. We shall compare and contrast their magnetic behaviour using robust electronic structure techniques. In all three alloy systems conjectures are made to explain experimental data. In this paper we shall examine whether there is any basis to these conjectures.
We investigate the electronic and magnetic properties of Ca2CrIrO6 and Ca2FeIrO6 by means of density functional theory. These materials belong to a family of recently synthesized Ca2CrOsO6 whose properties show possible applications in a room temperature regime. Upon replacement of Os by Ir in Ca2CrOsO6, we found the system to exhibit a stable ferrimagnetic configuration with a bandgap of ∼0.25 eV and an effective magnetic moment of ∼2.58μB per unit cell. Furthermore, when chemical doping is considered by replacing Cr with Fe and Os with Ir, the material retains the insulating state but with a reduced bandgap of 0.13 eV and large increment in the effective magnetic moment of ∼6.68μB per unit cell. These observed behaviors are noted to be the consequence of the cooperative effect of spin–orbit coupling; Coulomb correlations from Cr-3d, Fe-3d, and Ir-5d electrons; and the crystal field effect of the materials. These calculations suggest that by chemical tuning, one can manipulate the bandgap and their effective magnetic moment, which may help in material fabrication for device applications. To check further the suitability and applicability of Ca2CrIrO6 and Ca2FeIrO6 at higher temperatures, we estimate the Curie temperature (TC) by calculating the spin–exchange coupling. We found that our findings are in a valid TC trend similar to other perovskites. Our findings are expected to be useful in experimental synthesis and transport measurement for potential applications in modern technological devices.
The binary alloys formed from the elements of Fe and Pd like FePd and Fe3Pd, have the strange electronic and magnetic properties, generally used in shape memory alloys, Computational chips, Medical purposes as well as modern technological uses. We used TB-LMTO-ASA Approach for the study of band structure and density of states of the transitional elements Fe and Pd and their ordered alloys FePd and Fe3Pd. We analyzed metallic and nonmetallic character and occupation of s, p and d electrons from the band structures and magnetic properties through the plot of density of states. Our findings show that all the elements and alloys bear metallic nature whereas bulk Palladium shows non magnetic behavior. Similarly Fe and both the ordered alloys FePd and Fe3Pd are found to be magnetic in nature with values B 19 . 2 µ , B 49 . 3 µ and B 01 . 3 µ respectively. These well agree with experimental as well as previous theoretical calculations.
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