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Register a new userPossible High TC Layered Ferromagnetic Insulator Sr2NiRuO4: An ab initio Study
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Magnetic insulators are often antiferromagnetic (AFM) and layered AFM compounds usually show low ordering temperature. On the other hand, layered ferromagnetic (FM) insulators with high-TC are very rare although they could be quite useful for spintronic applications. Here, using crystal field level analysis in combination with density functional theory calculations as well as Monte Carlo simulations, we predict that the layered insulator Sr2NiRuO4 would have a strong FM coupling with TC as high as 240 K. The tetragonal crystal field in the Ni-O-Ru square plane stabilizes the S=1/2 Ni+ and S=3/2 Ru3+ states. The unique level ordering and occupation optimize the FM Ni-Ru superexchange interactions in the checkerboard arrangement, thus suggesting Sr2NiRuO4 as an unusual high-TC layered FM insulator. This work highlights the potential of charge-spin-orbital degrees of freedom for stabilizing strong FM coupling in layered oxides.
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Co2FeSi, a Heusler alloy with the highest magnetic moment per unit cell and the highest Curie temperature, has largely been described theoretically as a half-metal. This conclusion, however, disagrees with Point Contact Andreev Reflection (PCAR) spectroscopy measurements, which give much lower values of spin polarization, P. Here, we present the spin polarization measurements of Co2FeSi by the PCAR technique, along with a thorough computational exploration, within the DFT and a GGA+U approach, of the Coulomb exchange U-parameters for Co and Fe atoms, taking into account spin-orbit coupling. We find that the orbital contribution (mo) to the total magnetic moment (mT) is significant, since it is at least 3 times greater than the experimental uncertainty of mT. Account of mo radically affects the acceptable values of U. Specifically, we find no values of U that would simultaneously satisfy the experimental values of the magnetic moment and result in the half-metallicity of Co2FeSi. On the other hand, the ranges of U that we report as acceptable are compatible with spin polarization measurements (ours and the ones found in the literature), which all are within approximately 40-60% range. Thus, based on reconciling experimental and computational results, we conclude that: a) spin-orbit coupling cannot be neglected in calculating Co2FeSi magnetic properties, and b) Co2FeSi Heusler alloy is not half-metallic. We believe that our approach can be applied to other Heusler alloys such as Co2FeAl.
This paper has been withdrawn by the author due to a crucial citing error in equation 4.
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based full ab initio description of the central region of the junction combined with a tight binding approximation for the electrodes in the frame of the Keldysh Greens function formalism. Our procedure is demonstrated for a dithiolethine molecule between silver electrodes. The main conducting channel is identified and the full current-voltage characteristic is calculated.
We study the Raman spectrum of CrI$_3$, a material that exhibits magnetism in a single-layer. We employ first-principles calculations within density functional theory to determine the effects of polarization, strain, and incident angle on the phonon spectra of the 3D bulk and the single-layer 2D structure, for both the high- and low-temperature crystal structures. Our results are in good agreement with existing experimental measurements and serve as a guide for additional investigations to elucidate the physics of this interesting material.
First-principles calculation predict that olivine Li4MnFeCoNiP4O16 has ferrotoroidic characteristic and ferrimagnetic configuration with magnetic moment of 1.56 muB per formula unit. The ferrotoroidicity of this material makes it a potential candidate for magnetoelectric materials . Based on the orbital-resolved density of states for the transtion-metal ions in Li4MnFeCoNiP4O16, the spin configuration for Mn2+,Fe3+,Co2+, and Ni2+ is t2g3eg2, t2g3eg2,t2g1t2g3eg1eg2, and t2g2t2g3eg1eg2, respectively. Density functional theory plus U (DFT+U) shows a indirect band gap of 1.25 eV in this predicted material, which is not simply related to the electronic conductivity in terms of being used as cathode material in rechargeable Li-ion batteries.
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