Realistic Modeling of Complex Oxide Materials

Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various applications. From the viewpoint of electronic structure, these phenomena are frequently related to the behavior of a small group of states close to the Fermi level. The basic idea of this project is to construct a low-energy model for the states near the Fermi level on the basis of first-principles density functional theory, and to study this model by modern many-body techniques. After a brief review of the method, the abilities of this approach will be illustrated on a number of examples, including multiferroic manganites and spin-orbital-lattice coupled phenomena in RVO3 (R being the three-valent element).Comment: 3 pages, 6 figures, Conference on Computational Physics 200

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

Effect of the orthorhombic distortion on the magneto-optical properties of SrRuO3_3

It is argued that the non-collinear orbital magnetism accompanying the orthorhombic distortion is an important ingredient which should be taken into consideration for making promising materials with the best magneto-optical characteristics on the basis of SrRuO$_3$.Comment: 6 pages, 2 figures, Proceedings of ICM '9

Lattice Distortion and Magnetic Ground State of YTiO3_3 and LaTiO3_3

Effects of lattice distortion on the magnetic ground state of YTiO$_3$ and LaiO$_3$ are investigated on the basis accurate tight-binding parametrization of the $t_{2g}$ electronic structure extracted from the local-density approximation. The complexity of these compounds is related with the fact that the $t_{2g}$-level splitting, caused by lattice distortions, is comparable with the energies of superexchange and spin-orbit interactions. Therefore, all these interactions are equally important and should be treated on an equal footing. The Hartree-Fock approximation fails to provide a coherent description simultaneously for YTiO$_3$ and LaTiO$_3$, and it is essential to go beyond.Comment: 4 pages, 3 figures (good quality figures are available via e-mail

Effect of Thermal Deformation Regimes on the Austenite Growth Kinetics and Recrystallization of Medium Carbon Low-Alloyed Steel for Large-Sized Steam Turbine Rotors

Effect of thermal deformation regimes on the austenite grain growth is studied in the article. The austenite grain growth curve based on the experimental data is constructed. Conclusion about temperature, deformation degree and rate effect is made.     Keywords: deformation, recrystallization, dynamic recrystallization, medium-carbon low-alloyed steel

Noncollinear magnetism in distorted perovskite compounds

Using results of the band structure calculations in the local-spin-density approximation we demonstrate how the crystal distortions affect the magnetic structure of orthorhombically distorted perovskites leading to a non-collinear spin arrangement. Our results suggest that the non-collinearity of the spin magnetic moments, being generally small in La$M$O$_3$ series with $M$=Cr-Fe, is large in SrRuO$_3$.Comment: 6 pagest, 1 figure, Proceedings of ICPTM '9

Coulomb Correlations and Magnetic Anisotropy in ordered L10L1_0 CoPt and FePt alloys

We present results of the magneto-crystalline anisotropy energy (MAE) calculations for chemically ordered $L1_0$ CoPt and FePt alloys taking into account the effects of strong electronic correlations and spin-orbit coupling. The local spin density + Hubbard U approximation (LSDA+U) is shown to provide a consistent picture of the magnetic ground state properties when intra-atomic Coulomb correlations are included for both 3$d$ and 5$d$ elements. Our results demonstrate significant and complex contribution of correlation effects to large MAE of these material.Comment: revised version; 4 pages, 2 figure

Exchange coupling in CaMnO3_3 and LaMnO3_3: configuration interaction and the coupling mechanism

The equilibrium structure and exchange constants of CaMnO$_3$ and LaMnO$_3$ have been investigated using total energy unrestricted Hartree-Fock (UHF) and localised orbital configuration interaction (CI) calculations on the bulk compounds and Mn$_2$O$_{11}^{14-}$ and Mn$_2$O$_{11}^{16-}$ clusters. The predicted structure and exchange constants for CaMnO$_3$ are in reasonable agreement with estimates based on its N\'eel temperature. A series of calculations on LaMnO$_3$ in the cubic perovskite structure shows that a Hamiltonian with independent orbital ordering and exchange terms accounts for the total energies of cubic LaMnO$_3$ with various spin and orbital orderings. Computed exchange constants depend on orbital ordering. UHF calculations tend to underestimate exchange constants in LaMnO$_3$, but have the correct sign when compared with values obtained by neutron scattering; exchange constants obtained from CI calculations are in good agreement with neutron scattering data provided the Madelung potential of the cluster is appropriate. Cluster CI calculations reveal a strong dependence of exchange constants on Mn d e$_g$ orbital populations in both compounds. CI wave functions are analysed in order to determine which exchange processes are important in exchange coupling in CaMnO$_3$ and LaMnO$_3$.Comment: 25 pages and 9 postscript figure

First principles calculation of uniaxial magnetic anisotropy and magnetostriction in strained CMR films

We performed first - principles relativistic full-potential linearized augmented plane wave calculations for strained tetragonal ferromagnetic La(Ba)MnO$_3$ with an assumed experimental structure of thin strained tetragonal La$_{0.67}$Ca$_{0.33}$MnO$_3$ (LCMO) films grown on SrTiO$_3$[001] and LaAlO$_3$[001] substrates. The calculated uniaxial magnetic anisotropy energy (MAE) values, are in good quantitative agreement with experiment for LCMO films on SrTiO$_3$ substrate. We also analyze the applicability of linear magnetoelastic theory for describing the stain dependence of MAE, and estimate magnetostriction coefficient $\lambda_{001}$.Comment: Talk given at APS99 Meeting, Atlanta, 199

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.