Volume contraction at the Jahn-Teller transition of LaMnO3_3

We have studied the volume collapse of LaMnO$_3$ at the Jahn- Teller (JT) transition temperature T$_{JT}$=750 K which has recently been found in high temperature powder x- ray and neutron diffraction experiments. We construct a model Hamiltonian involving the pseudospin of Mn$^{3+}$ e$_g$ states, the staggered JT distortion and the volume strain coordinate. We show that the anharmonic coupling between these primary and secondary order parameters leads to the first order JT phase transition associated with a comparatively large reduction of the unit cell volume of $\Delta$V/V$\simeq$ 10$^{-2}$. We explain the temperature dependence of JT distortions and volume strain and discuss the volume change as function of the anharmonic coupling constant. A continuous change to a second order transition as function of model parameters is obtained. This behaviour is also observed under Ba doping.Comment: 5 pages, 4 figure

Commensurate-Incommensurate transition in the melting process of the orbital ordering in Pr0.5Ca0.5MnO3: neutron diffraction study

The melting process of the orbital order in Pr0.5Ca0.5MnO3 single crystal has been studied in detail as a function of temperature by neutron diffraction. It is demonstrated that a commensurate-incommensurate (C-IC) transition of the orbital ordering takes place in a bulk sample, being consistent with the electron diffraction studies. The lattice structure and the transport properties go through drastic changes in the IC orbital ordering phase below the charge/orbital ordering temperature Tco/oo, indicating that the anomalies are intimately related to the partial disordering of the orbital order, unlike the consensus that it is related to the charge disordering process. For the same T range, partial disorder of the orbital ordering turns on the ferromagnetic spin fluctuations which were observed in a previous neutron scattering study.Comment: 5 pages, 2 figures, REVTeX, to be published in Phys. Rev.

Ferromagnetic Polarons in La0.5Ca0.5MnO3 and La0.33Ca0.67MnO3

Unrestricted Hartree-Fock calculations on La0.5Ca0.5MnO3 and La0.33Ca0.67MnO3 in the full magnetic unit cell show that the magnetic ground states of these compounds consist of 'ferromagnetic molecules' or polarons ordered in herring-bone patterns. Each polaron consists of either three or five Mn ions separated by O- ions with a magnetic moment opposed to those of the Mn ions. Ferromagnetic coupling within the polarons is strong while coupling between them is relatively weak. Magnetic moments on the Mn ions range between 3.8 and 3.9 Bohr magnetons in La0.5Ca0.5MnO3 and moments on the O- ions are -0.7 Bohr magnetons. Each polaron has a net magnetic moment of 7.0 Bohr magnetons, in good agreement with recently reported magnetisation measurements from electron microscopy. The polaronic nature of the electronic structure reported here is obviously related to the Zener polaron model recently proposed for Pr0.6Ca0.4MnO3 on the basis of neutron scattering data.Comment: 4 pages 5 figure

Thickness dependence of the stability of the charge-ordered state in Pr0.5_{0.5}Ca0.5_{0.5}MnO3_{3} thin films

Thin films of the charge-ordered (CO) compound Pr$_{0.5}$Ca$_{0.5}$MnO$_{3}$ have been deposited onto (100)-oriented SrTiO$_{3}$ substrates using the Pulsed Laser Deposition technique. Magnetization and transport properties are measured when the thickness of the film is varied. While the thinner films do not exhibit any temperature induced insulator-metal transition under an applied magnetic field up to 9T, for thickness larger than 1100\UNICODE{0xc5} a 5T magnetic field is sufficient to melt the CO state. For this latest film, we have measured the temperature-field phase diagram. Compared to the bulk material, it indicates that the robustness of the CO state in thin films is strongly depending on the strains and the thickness. We proposed an explanation based on the distortion of the cell of the film.Comment: 9 pages, 6 figures, submitted to Phys. Rev.

Orbital Ordering in Paramagnetic LaMnO3 and KCuF3

{\it Ab-initio} studies of the stability of orbital ordering, its coupling to magnetic structure and its possible origins (electron-phonon and/or electron-electron interactions) are reported for two perovskite systems, LaMnO$_3$ and KCuF$_3$. We present a new Average Spin State (ASS) calculational scheme that allowed us to treat a paramagnetic state. Using this scheme, we succesfully described the experimental magnetic/orbital phase diagram of both LaMnO$_3$ and KCuF$_3$ in crystal structures when the Jahn-Teller distortions are neglected. Hence, we conclude that the orbital ordering in both compounds is purely electronic in origin.Comment: 10 pages, 5 figure

Magnetic Phases of Electron-Doped Manganites

We study the anisotropic magnetic structures exhibited by electron-doped manganites using a model which incorporates the double-exchange between orbital ly degenerate $e_{g}$ electrons and the super-exchange between $t_{2g}$ electrons with realistic values of the Hund's coupling($J_H$), the super-exchange coupling($J_{AF}$), and the bandwidth($W$). We look at the relative stabilities of the G, C and A type antiferromagnetic ph ases. In particular we find that the G-phase is stable for low electron doping as seen in experiments. We find good agreement with the experimentally observed magnetic phase diagrams of electron-doped manganites ($x > 0.5$) such as Nd$_{1-x}$Sr$_{x}$MnO$_{3}$, Pr$_{1-x}$Sr$_{x}$MnO$_{3}$, and Sm$_{1-x}$Ca$_{x}$MnO$_{3}$. We can also explain the experimentally observed orbital structures of the C a nd A phases. We also extend our calculation for electron-doped bilayer manganites of the form R$_{2-2x}$A$_{1+2x}$Mn$_2$O$_7$ and predict that the C-phase will be absent in t hese systems due to their reduced dimensionality.Comment: 7 .ps files included. To appear in Phys. Rev. B (Feb 2001

Optical Investigations of Charge Gap in Orbital Ordered La1/2Sr3/2MnO4

Temperature and polarization dependent electronic structure of La1/2Sr3/2MnO4 were investigated by optical conductivity analyses. With decreasing temperature, for E//ab, a broad mid-infrared (MIR) peak of La1/2Sr3/2MnO4 becomes narrower and moves to the higher frequency, while that of Nd1/2Sr3/2MnO4 nearly temperature independent. We showed that the MIR peak in La1/2Sr3/2MnO4 originates from orbital ordering associated with CE-type magnetic ordering and that the Jahn-Teller distortion has a significant influence on the width and the position of the MIR peak.Comment: 10 pages, 4 figure

Field-induced segregation of ferromagnetic nano-domains in Pr0.5_{0.5}Sr0.5_{0.5}MnO3_3, detected by 55^{55}Mn NMR

The antiferromagnetic manganite Pr$_{0.5}$Sr$_{0.5}$MnO$_3$ was investigated at low temperature by means of magnetometry and $^{55}$Mn NMR. A field-induced transition to a ferromagnetic state is detected by magnetization measurements at a threshold field of a few tesla. NMR shows that the ferromagnetic phase develops from zero field by the nucleation of microscopic ferromagnetic domains, consisting of an inhomogeneous mixture of tilted and fully aligned parts. At the threshold the NMR spectrum changes discontinuously into that of a homogeneous, fully aligned, ferromagnetic state, suggesting a percolative origin for the ferromagnetic transition.Comment: Latex 2.09 language. 4 pages, 3 figures, 23 references. Submitted to physical Review

Polaronic Signatures in Mid-Infrared Spectra: Prediction for LaMnO3 and CaMnO3

Hole-doped LaMnO3 and electron-doped CaMnO3 form self-trapped electronic states. The spectra of these states have been calculated using a two orbital (Mn eg Jahn-Teller) model, from which the non-adiabatic optical conductivity spectra are obtained. In both cases the optical spectrum contains weight in the gap region, whose observation will indicate the self-trapped nature of the carrier states. The predicted spectra are proportional to the concentration of the doped carriers in the dilute regime, with coefficients calculated with no further model parameters.Comment: 6 pages with 3 figures imbedde

Theory of spin wave excitations of metallic A-type antiferromagnetic manganites

The spin dynamic of the metallic A-type antiferromagnetic manganites is studied. An effective nearest-neighbour Heisenberg spin wave dispersion is derived from the double exchange model taking into account the superexchange interaction between the core spins. The result of inelastic neutron scattering experiment on ${Nd}_{0.45}{Sr}_{0.55}{Mn} {O}_{3}$ is qualitatively reproduced. Comparing theory with experimental data two main parameters of the model: nearest-neighbour electron transfer amplitude and superexchange coupling between the core spins are estimated.Comment: to appear in Phys. Rev.