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Register a new userInterplay between Jahn-Teller instability, uniaxial magnetism and ferroelectricity in Ca3CoMnO6
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Ca3CoMnO6 is composed of CoMnO6 chains made up of face-sharing CoO6 trigonal prisms and MnO6 octahedra. The structural, magnetic, and ferroelectric properties of this compound were investigated on the basis of density functional theory calculations. Ca3CoMnO6 is found to undergo a Jahn-Teller distortion associated with the CoO6 trigonal prisms containing high-spin Co2+ (d7) ions, which removes the C3 rotational symmetry and hence uniaxial magnetism. However, the Jahn-Teller distortion is not strong enough to fully quench the orbital moment of the high-spin Co2+ ions thereby leading to an electronic state with substantial magnetic anisotropy. The Jahn-Teller distorted Ca3CoMnO6 in the magnetic ground state with up-up-down-down spin arrangement is predicted to have electric polarizations much greater than experimentally observed. Implications of the discrepancy between theory and experiment were discussed.
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Through comprehensive density functional calculations, the crystallographic, magnetic and electronic properties of $Na_xCoO_2$ ($x$ = 1, 0.875, 0.75, 0.625 and 0.50) were investigated. We found that all Na ions in $NaCoO_2$ and $Na_{0.875}CoO_2$ share the basal coordinates with O ions. However, as $x$ decreases, some of Na ions move within the basal plane in order to reduce the in-plane Na$-$Na electrostatic repulsion. Magnetically, there was strong tendency for type A antiferromagnetism in the $Na_{0.75}CoO_2$ system, while all other Na deficient systems had a weaker ferromagnetic tendency. The results on magnetism were in excellent agreement with the experiments.
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Using ab initio methods based on density functional theory, the electronic and magnetic structure of layered hexagonal NbSe$_{2}$ is studied. In the case of single-layer NbSe$_{2}$ it is found that, for all the functionals considered, the magnetic solution is lower in energy than the non-magnetic solution. The magnetic ground-state is ferrimagnetic with a magnetic moment of 1.09 $mu_{B}$ at the Nb atoms and a magnetic moment of 0.05 $mu_{B}$, in the opposite direction, at the Se atoms. Our calculations show that single-layer NbSe$_{2}$ does not display a charge density wave instability unless a graphene layer is considered as a substrate. Then, two kinds of 3$times$3 charge density waves are found, which are observed in our STM experiments. This suggest that the driving force of charge instabilities in NbSe$_{2}$ differ in bulk and in the single-layer limit. Our work sets magnetism into play in this highly-correlated 2D material, which is crucial to understand the formation mechanisms of 2D superconductivity and charge density wave order.
The evolution of the electronic structure and magnetic properties with Co substitution for Fe in the solid solution Fe$_{1-x}$Co$_x$Ga$_3$ was studied by means of electrical resistivity, magnetization, ab-initio band structure calculations, and nuclear spin-lattice relaxation $1/T_1$ of the $^{69,71}$Ga nuclei. Temperature dependencies of the electrical resistivity reveal that the evolution from the semiconducting to the metallic state in the Fe$_{1-x}$Co$_x$Ga$_3$ system occurs at $0.025<x<0.075$. The $^{69,71}(1/T_1)$ was studied as a function of temperature in a wide temperature range of $2!-!300$ K for the concentrations $x = 0.0,$ $0.5,$ and $1.0$. In the parent semiconducting compound FeGa$_3$, the temperature dependence of the $^{69}(1/T_1)$ exhibits a huge maximum at about $T!sim!6$ K indicating the existence of in-gap states. The opposite binary compound, CoGa$_3$, demonstrates a metallic Korringa behavior with $1/T_1$ $propto T$. In Fe$_{0.5}$Co$_{0.5}$Ga$_3$, the relaxation is strongly enhanced due to spin fluctuations and follows $1/T_1propto T^{1/2}$, which is a unique feature of weakly and nearly antiferromagnetic metals. This itinerant antiferromagnetic behavior contrasts with both magnetization measurements, showing localized magnetism with a relatively low effective moment of about 0.7 $mu_B$/f.u., and ab initio band structure calculations, where a ferromagnetic state with an ordered moment of 0.5 $mu_B$/f.u. is predicted. The results are discussed in terms of the interplay betwen the localized and itinerant magnetizm including in-gap states and spin fluctuations.
The Jahn-Teller distortion, by its very nature, is often at the heart of the various electronic properties displayed by perovskites and related materials. Despite the Jahn-Teller mode being non- polar in nature, we devise and demonstrate in the present letter an electric field control of Jahn-Teller distortions in bulk perovskites. The electric field control is enabled through an anharmonic lattice mode coupling between the Jahn-Teller distortion and a polar mode. We confirm this coupling, and explicitly an electric field effect, through first principles calculations. The coupling will always exist within the P b2 1 m space group, which is found to be the favoured ground state for various perovskites under sufficient tensile epitaxial strain. Intriguingly, the calculations reveal that this mechanism is not only restricted to Jahn-Teller active systems, promising a general route to tune or induce novel electronic functionality in perovskites as a whole.
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