Orbital ordering in the ferromagnetic insulator Cs2_2AgF4_4 from first principles

We found, using density-functional theory calculations within the generalized gradient approximation, that Cs$_2$AgF$_4$ is stabilized in the insulating orthorhombic phase rather than in the metallic tetragonal phase. The lattice distortion present in the orthorhombic phase corresponds to the $x^2-z^2$/$y^2-z^2$ hole-orbital ordering of the Ag$^{2+}$ $4d^9$ ions, and this orbital ordering leads to the observed ferromagnetism, as confirmed by the present total-energy calculations. This picture holds in the presence of moderate 4d-electron correlation. The results are compared with the picture of ferromagnetism based on the metallic tetragonal phase.Comment: 5 pages, 4 figures, 1 table; a few energy/moment entries in Table I are corrected due to a proper treatment of the Ag 4s semicore stat

Dynamic generation of spin orbit coupling

Spin-orbit coupling plays an important role in determining the properties of solids, and is crucial for spintronics device applications. Conventional spin-orbit coupling arises microscopically from relativistic effects described by the Dirac equation, and is described as a single particle band effect. In this work, we propose a new mechanism in which spin-orbit coupling can be generated dynamically in strongly correlated, non-relativistic systems as the result of fermi surface instabilities in higher angular momentum channels. Various known forms of spin-orbit couplings can emerge in these new phases, and their magnitudes can be continuously tuned by temperature or other quantum parameters.Comment: Accepted by Phys. Rev. Lett., 4 pages, 1 figur

Nature of magnetism in Ca3_3Co2_2O6_6

We find using LSDA+U band structure calculations that the novel one-dimensional cobaltate Ca$_3$Co$_2$O$_6$ is not a ferromagnetic half-metal but a Mott insulator. Both the octahedral and the trigonal Co ions are formally trivalent, with the octahedral being in the low-spin and the trigonal in the high-spin state. The inclusion of the spin-orbit coupling leads to the occupation of the minority-spin $d_{2}$ orbital for the unusually coordinated trigonal Co, producing a giant orbital moment (1.57 $\mu_{B}$). It also results in an anomalously large magnetocrystalline anisotropy (of order 70 meV), elucidating why the magnetism is highly Ising-like. The role of the oxygen holes, carrying an induced magnetic moment of 0.13 $\mu_{B}$ per oxygen, for the exchange interactions is discussed.Comment: 5 pages, 4 figures, and 1 tabl

Novel electronic states close to Mott transition in low-dimensional and frustrated systems

Recent studies demonstrated that there may appear different novel states in correlated systems close to localized-itinerant crossover. Especially favourable conditions for that are met in low-dimensional and in frustrated systems. In this paper I discuss on concrete examples some of such novel states. In particular, for some spinels and triangular systems there appears a "partial Mott transition", in which first some finite clusters (dimers, trimes, tetramers, heptamers) go over to the itinerant regime, and the real bulk Mott transition occurs only later. Also some other specific possibilities in this crossover regime are shortly discussed, such as spin-Peierls-Peierls transition in TiOCl, spontaneous charge disproportionation in some cases, etc.Comment: To be published in Journal of Physics - Condensed Matter, conference serie

Insulating state and the importance of the spin-orbit coupling in Ca3_3CoRhO6_6

We have carried out a comparative theoretical study of the electronic structure of the novel one-dimensional Ca$_3$CoRhO$_6$ and Ca$_3$FeRhO$_6$ systems. The insulating antiferromagnetic state for the Ca$_3$FeRhO$_6$ can be well explained by band structure calculations with the closed shell high-spin $d^5$ (Fe$^{3+}$) and low-spin $t_{2g}^{6}$ (Rh$^{3+}$) configurations. We found for the Ca$_3$CoRhO$_6$ that the Co has a strong tendency to be $d^7$ (Co$^{2+}$) rather than $d^6$ (Co$^{3+}$), and that there is an orbital degeneracy in the local Co electronic structure. We argue that it is the spin-orbit coupling which will lift this degeneracy thereby enabling local spin density approximation + Hubbard U (LSDA+U) band structure calculations to generate the band gap. We predict that the orbital contribution to the magnetic moment in Ca$_3$CoRhO$_6$ is substantial, i.e. significantly larger than 1 $\mu_B$ per formula unit. Moreover, we propose a model for the contrasting intra-chain magnetism in both materials.Comment: 7 pages, 4 figures, and 1 tabl

Splitting of Landau levels of a 2D electron due to electron-phonon interactions

We show that in a very strong magnetic field $B$ electron-phonon interaction gives rise to a splitting of Landau levels of a 2D electron into a series of infinitely degenerate sublevels. We provide both qualitative and quantitative description of this phenomenon. The cases of interaction with acoustic and polar optical phonons are considered. The energy distance between nearest sublevels in both cases tends to zero as $B^{-1/2}$ at large $B$.Comment: 4 pages, LaTe