Long range magnetic ordering in a spin-chain compound, Ca3_3CuMnO6_6, with multiple bond distances

The results of ac and dc magnetization and heat capacity measurements as a function of temperature (T = 1.8 to 300 K) are reported for a quasi-one-dimensional compound, Ca$_3$CuMnO$_6$, crystallizing in a triclinically distorted K$_4$CdCl$_6$-type structure. The results reveal that this compound undergoes antiferromagnetic ordering close to 5.5 K. In addition, there is another magnetic transition below 3.6 K. Existence of two long-range magnetic transitions is uncommon among quasi-one-dimensional systems. It is interesting to note that both the magnetic transitions are of long-range type, instead of spin-glass type, in spite of the fact that the Cu-O and Mn-O bond distances are multiplied due to this crystallographic distortion. In view of this, this compound could serve as a nice example for studying "order-in-disorder" phenomena.Comment: Physical Review (in press

Structural, electronic, and magneto-optical properties of YVO3_3

Optical and magneto-optical properties of YVO$_3$ single crystal were studied in FIR, visible, and UV regions. Two structural phase transitions at 75 K and 200 K were observed and established to be of the first and second order, respectively. The lattice has an orthorhombic $Pbnm$ symmetry both above 200 K as well as below 75 K, and is found to be dimerized monoclinic $Pb11$ in between. We identify YVO$_3$ as a Mott-Hubbard insulator with the optical gap of 1.6 eV. The electronic excitations in the visible spectrum are determined by three $d$-bands at 1.8, 2.4, and 3.3 eV, followed by the charge-transfer transitions at about 4 eV. The observed structure is in good agreement with LSDA+$U$ band structure calculations. By using ligand field considerations, we assigned these bands to the transitions to the $^4A_{2g}$, $^2E_{g} + ^2T_{1g}$, and $^2T_{2g}$ states. The strong temperature dependence of these bands is in agreement with the formation of orbital order. Despite the small net magnetic moment of 0.01 $\mu_B$ per vanadium, the Kerr effect of the order of $0.01^\circ$ was observed for all three $d$-bands in the magnetically ordered phase $T_{\text{N\'eel}}<116 K$. A surprisingly strong enhancement of the Kerr effect was found below 75 K, reaching a maximum of $0.1^\circ$. The effect is ascribed to the non-vanishing net orbital magnetic moment.Comment: Submitted to Phys. Rev.

Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO3 with distorted perovskite structure

"Realistic modeling" is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in form, but with all the parameters derived rigorously, on the basis of first-principles electronic structure calculations. The method is especially suit for transition-metal oxides and other strongly correlated systems, whose electronic and magnetic properties are predetermined by the behavior of some limited number of states located near the Fermi level. After reviewing general ideas of realistic modeling, we will illustrate abilities of this approach on the wide series of vanadates RVO3 (R= La, Ce, Pr, Nd, Sm, Gd, Tb, Yb, and Y) with distorted perovskite structure. Particular attention will be paid to computational tools, which can be used for microscopic analysis of different spin and orbital states in the partially filled t2g-band. We will explicitly show how the lifting of the orbital degeneracy by the monoclinic distortion stabilizes C-type antiferromagnetic (AFM) state, which can be further transformed to the G-type AFM state by changing the crystal distortion from monoclinic to orthorhombic one. Two microscopic mechanisms of such a stabilization, associated with the one-electron crystal field and electron correlation interactions, are discussed. The flexibility of the orbital degrees of freedom is analyzed in terms of the magnetic-state dependence of interatomic magnetic interactions.Comment: 23 pages, 13 figure

Corrigendum to ‘’Tetrel, halogen and hydrogen bonds in bis(4-((E)-(2,2-dichloro-1-(4-substitutedphenyl)vinyl)diazenyl)phenyl)methane dyes’’[Dyes Pigments 150 (2018) 377–381] (S0143720817323343) (10.1016/j.dyepig.2017.12.033))

Correction to Tetrel, halogen and hydrogen bonds in bis(4-((E)-(2,2-dichloro-1-(4- substitutedphenyl)vinyl)diazenyl)phenyl)methane dyes, Namiq Q. Shikhaliyev, etc. Dyes and Pigments 150 (2018) 377–381. https://doi.org/10.1016/j.dyepig.2017.12.033. In title and along text ‘’tetrel” should be ‘’pnicogen” Kamran T. Mahmudov apologises for these errors and any consequent inconvenience to authors and readers. © 201