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تسجيل مستخدم جديدFirst-principles investigations into the thermodynamics of cation disorder and its impact on electronic structure and magnetic properties of spinel $Coleft(Cr_{1-x}Mn_{x} right)_{2}O_{4}$
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Recent experiments on Mn doped multiferroic $CoCr_{2}O_{4}$ indicate that a possible distribution of Mn atoms among tetrahedrally and octahedrally coordinated sites in the spinel lattice give rise to different variations in the structural parameters and saturation magnetisations in different concentration regimes of Mn atoms substituting the Cr. A composition dependent magnetic compensation behaviour points to the role
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Recent experimental studies on Fe substituted spinel CoCr$_{2}$O$_{4}$ have discovered multiple functional properties in the system such as temperature and composition dependent magnetic compensation, tunable exchange bias and magnetostriction. These
properties are attributed to the renormalisation of the inter-atomic magnetic exchange interactions arising due to the non-regular site occupancies of the magnetic cations in the system. In this work, we perform {it ab initio} electronic structure calculations by DFT+U method and combine with a generalised thermodynamic model to compute the site occupancy patterns of the magnetic cations, the structural properties and the magnetic exchange interactions of Co$left(Cr_{1-x}Fe_{x} right)_{2}$O$_{4}$ for the entire composition range $0<x<1$. We find that the substituting Fe atoms prefer to occupy the tetrahedral sites of the spinel structure for the entire range of $x$, in agreement with the experimental inferences. Our results on the variations of the structural parameters with compositions agree very well with the experiments. By computing the variations of the various inter-atomic magnetic exchange interactions, we provide a microscopic picture of the evolution of a collinear structure from a non-collinear one due to substitution of Fe in CoCr$_{2}$O$_{4}$. The computed results are analysed in terms of the elements of the crystal field theory, and the features in the atoms and orbital-projected densities of states. The results and analysis presented in this work is the first comprehensive study on this system which would help understanding the complexities associated with the site occupancies, the electronic structures and the magnetic interactions in this multi-functional material.
We have undertaken a study of diluted magnetic semiconductors $Ga_{1-x}Mn_{x}N$ and $Ga_{1-x}Cr_{x}N$ with $x=0.0625, 0.125$, using the all electron linearized augmented plane wave method (LAPW) for different configurations of Mn as well as Cr. We st
udy four possible configurations of the impurity in the wurtzite GaN structure to predict energetically most favorable structure within the 32 atom supercell and conclude that the near-neighbor configuration has the lowest energy. We have also analyzed the ferro-magnetic as well as anti-ferromagnetic configurations of the impurity atoms. The density of states as well as bandstructure indicate half metallic state for all the systems. $T_c$ has also been estimated for the above systems.
Nanocrystalline Al-doped nickel ferrite powders have been synthesized by sol-gel auto-ignition method and the effect of non-magnetic aluminum content on the structural and magnetic properties has been studied. The X-ray diffraction (XRD) revealed tha
t the powders obtained are single phase with inverse spinel structure. The calculated grain sizes from XRD data have been verified using transmission electron microscopy (TEM). TEM photographs show that the powders consist of nanometer-sized grains. It was observed that the characteristic grain size decreases from 29 to 6 nm as the non-magnetic Al content increases, which was attributed to the influence of non-magnetic Al concentration on the grain size. Magnetic hysteresis loops were measured at room temperature with a maximum applied magnetic field of 1T. As aluminum content increases, the measured magnetic hysteresis curves become more and more narrow and the saturation magnetization and remanent magnetization both decreased. The reduction of agnetization compared to bulk is a consequence of spin non-collinearity. Further reduction of magnetization with increase of aluminum content is caused by non-magnetic Al^{3+} ions and weakened interaction between sublattices. This, as well as the decrease in hysteresis was understood in terms of the decrease in particle size.
We present the studies of electrical transport and magnetic interactions in Zn_{1-x}Mn_{x}GeAs_{2} crystals with low Mn content 0 leq x leq 0.043. We show that the ionic-acceptor defects are mainly responsible for the strong p-type conductivity of ou
r samples. We found that the negative magnetoresistance (MR) with maximum values of about -50% is related to the weak localization phenomena. The magnetic properties of Zn1-xMnxGeAs2 samples show that the random Mn-distribution in the cation sites of the host lattice occurs only for the sample with the lowest Mn-content, x=0.003. The samples with higher Mn-content show a high level of magnetic frustration. Nonzero Curie-Weiss temperature observed in all our samples indicates that weak ferromagnetic (for x=0.003) or antiferromagnetic (for x>0.005) interactions with |{Theta}|<3 K are present in this system. The RKKY model, used to estimate the Mn-hole exchange integral Jpd for the diluted Zn/0.997/Mn/0.003/GeAs/2/ sample, makes possible to estimate the value of Jpd =(0.75+/-0.09) eV.
We studied for the first time the magnetic phase diagram of the rare-earth manganites series Gd$_{1-x}$Ca$_{x}$MnO$_{3}$ (GCMO) over the full concentration range based on density functional theory. GCMO has been shown to form solid solutions. We take
into account this disordered character by adapting special quasi random structures at different concentration steps. The magnetic phase diagram is mainly described by means of the magnetic exchange interactions between the Mn sites and Monte Carlo simulations were performed to estimate the corresponding transition temperatures. They agree very well with recent experiments. The hole doped region $x<0.5$ shows a strong ferromagnetic ground state, which competes with A-type antiferromagnetism at higher Ca concentrations $x>0.6$.
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