Origin of charge-orbital order in the half-doped manganites

The microscopic origin of the charge and orbital order in the half-doped manganites is examined from ab initio density-functional calculations and exact diagonalization studies. It is shown that the dominant mechanism responsible for the charge order is the Jahn-Teller coupling, with a lesser but significant contribution from the on-site Coulomb interaction. The band structure shows a sizable interchain coupling between the zigzag chains, leading to a considerable band dispersion normal to the chains, in sharp contrast with the zigzag chain physics

Frustrated spin order and stripe fluctuations in FeSe

The charge and spin dynamics of the structurally simplest iron-based superconductor, FeSe, may hold the key to understanding the physics of high temperature superconductors in general. Unlike the iron pnictides, FeSe lacks long range magnetic order in spite of a similar structural transition around 90\,K. Here, we report results of Raman scattering experiments as a function of temperature and polarization and simulations based on exact diagonalization of a frustrated spin model. Both experiment and theory find a persistent low energy peak close to 500cm$^{-1}$ in $B_{1g}$ symmetry, which softens slightly around 100\,K, that we assign to spin excitations. By comparing with results from neutron scattering, this study provides evidence for nearly frustrated stripe order in FeSe.Comment: 12 pages, 12 figure

Photoacoustic Response of Thin Films - Thermal Memory Influence

On the basis of the generalized photoacoustic response model, which includes the influence of thermal memory on both thermoconducting and thermoelastic components, photoacoustic response of thin films is analysed. It is demonstrated that the influence of thermal memory is manifested at frequencies above certain boundary frequency, which depends on thermal memory properties of the sample and its depth. A linear relation, linking heat propagation velocity and measured signal, is derived. Taking into account the confinement of the frequency range imposed by the measuring system, it is indicated that thermal memory properties of non-cristaline thin films can be determined in a photoacoustic experiment

Hydrothermal Synthesis of CeO2 and Ce0.9Fe0.1O2 Nanocrystals

Pure and 10 mol% Fe3+ doped CeO2 nanocrystals were synthesized by hydrothermal method using two different basic solutions (NH4OH and NaOH). All the samples were calcinated at 140 degrees C and 200 degrees C. The characterization of crystalline structure, vibrational and optical properties was performed using X-ray diffraction, Raman spectroscopy and spectroscopic ellipsometry. The obtained results showed that the Fe-doped samples are solid solutions with different size of nanocrystals, very dependent on the synthesis temperature and type of basic solution. The Raman measurements demonstrated electron molecular vibrational coupling and increase of oxygen vacancy concentration whereas doping provokes a small decrease of optical absorption edge in comparison with pure ceria.International School and Conference on Photonics (PHOTONICA09), Aug 24-28, 2009, Belgrade, Serbi

Effect of Fe2+ (Fe3+) Doping on Structural Properties of CeO2 Nanocrystals

We have measured the Raman scattering and magnetization of pure and Fe2+(Fe3+) doped CeO2 nanopowders at room temperature. The Raman scattering spectra revealed the existence of CeO2 fluorite cubic structure for all investigated samples. The Raman active mode at about 600 cm(-1), seen in all samples, can be ascribed to the CeO2 intrinsic oxygen vacancies. Additional Raman modes at 720 cm(-1), 1320 cm(-1) and 1600 cm(-1), which appear in the spectra of doped samples, can be assigned to maghemite (gamma-Fe2O3) cation deficient structure, to 2 omega(LO) IR-allowed overtone and two magnon structure, respectively. This implies that our powders are composed of mixed valence states and have defective structure. Presence of oxygen defect states and magnetic ions can be responsible for the observed ferromagnetism at room temperature in both pure and Fe doped samples.Symposium on Raman Scattering in Materials Science, Sep 15-19, 2008, Warsaw, Polan

Formation of Self-Organized Mn3O4 Nanoinclusions in LaMnO3 Films

We present a single-step route to generate ordered nanocomposite thin films of secondary phase inclusions (Mn3O4) in a pristine perovskite matrix (LaMnO3) by taking advantage of the complex phase diagram of manganese oxides. We observed that in samples grown under vacuum growth conditions from a single LaMnO3 stoichiometric target by Pulsed Laser Deposition, the most favorable mechanism to accommodate Mn2+ cations is the spontaneous segregation of self-assembled wedge-like Mn3O4 ferrimagnetic inclusions inside a LaMnO3 matrix that still preserves its orthorhombic structure and its antiferromagnetic bulk-like behavior. A detailed analysis on the formation of the self-assembled nanocomposite films evidences that Mn3O4 inclusions exhibit an epitaxial relationship with the surrounding matrix that it may be explained in terms of a distorted cubic spinel with slight (~9°) c-axis tilting. Furthermore, a Ruddlesden-Popper La2MnO4 phase, helping to the stoichiometry balance, has been identified close to the interface with the substrate. We show that ferrimagnetic Mn3O4 columns influence the magnetic and transport properties of the nanocomposite by increasing its coercive field and by creating local areas with enhanced conductivity in the vicinity of the inclusions

Theoretical model for Rashba spin-orbit interaction in d electrons

We show that the Rashba spin-orbit interaction in d electron solids, which originates from the broken inversion symmetry at surfaces or interfaces, is strongly dependent on the orbital characters of the bands involved. This is studied by developing a tight-binding model in the presence of a uniform perpendicular electric field and spin-orbit coupling. We argue that for valence electrons, the spin-orbit coupling strength scales only as the square of the atomic number. The electric field distorts the d orbitals through the admixture of p and f states and also introduces intersite overlap parameters. Expressions for Rashba coefficients for the bands are obtained in both weak and strong spin-orbit interaction limits and are shown to be orbital dependent. The results are compared with first-principles calculations for model systems, showing good agreement. Our study demonstrates the orbital-dependent gate control of the Rashba effect for the purposes of oxide electronics

Electronic structure of Ba3CuSb2O9: A candidate quantum spin liquid compound

Using density-functional methods, we study the electronic structure of Ba3CuSb2O9, a candidate material for the quantum spin liquid behavior. We study both the triangular lattice as well as the recently proposed hexagonal lattice structures with flipped Cu-Sb dumbbells. The band structure near the Fermi energy is described very well by a tight-binding Hamiltonian involving the Cu (e(g)) orbitals, confirming their central role in the physics of the problem. A minimal tight-binding Hamiltonian for the triangular structure is presented. The Cu (d(9)) ions (a single e(g) hole in the band structure) present in the compound are expected to be Jahn-Teller centers, while the nature of the Jahn-Teller distortions in this material is still under debate. Solving a simple model by exact diagonalization, we show that electronic correlation effects in general enhance the tendency towards a Jahn-Teller distortion by reducing the kinetic energy due to correlation effects. Our density-functional calculations do indeed show a significant Jahn-Teller distortion of the CuO6 octahedra when we include the correlation effects within the Coulomb-corrected GGA+U method, so that the Jahn-Teller effect is correlation driven. We argue for the presence of a random static Jahn-Teller distortion in the hexagonal structure rather than a dynamical one because of the broken octahedral symmetry around the CuO6 octahedra and the potential fluctuations inherently present in the system caused by a significant disorder, which is believed to be present, in particular, due to the flipped Cu-Sb dumbbells

Electronic structure and electric field gradient calculations for Hf2Fe intermetallic compounds

Using the first-principles full-potential linear muffin-tin orbital method in the atomic sphere approximation, we have calculated the electronic structure of the intermetallic compound Hf2Fe, and evaluated the electric field gradients (EFGs) at all of the three inequivalent positions (two Hf and one Fe) in its lattice. The-main results extracted from the experimental investigations, concerning the different magnitudes and origins of the EFGs at inequivalent Hf sites, are correctly reproduced. The possible mechanisms of formation of the EFGs at these sites are analysed and discussed