Elastic properties of FeSi

Measurements of the sound velocities in a single crystal of FeSi were performed in the temperature range 4-300 K. Elastic constants $C_{12}$ and $C_{44}$ deviate from a quasiharmonic behavior at high temperature; whereas, $C_{12}$ increases anomalously in the entire range of temperature, indicating a change in the electron structure of this materia

Surface Magnetic Phase Diagram of Tetragonal Manganites

To gain insights into the fundamental and characteristic features of the surface of doped manganites, we constructed a general magnetic phase diagram of La$_{1-x}$Sr$_{x}$MnO$_3$ (001) surfaces in the plane spanned by $x$ and the bulk tetragonal distortion $c/a$, from the first-principles calculations. We found that the surfaces are quite different from the bulk in the sense that both the (La, Sr)O and MnO$_2$ terminated surfaces show strong tendency toward antiferromagnetism (A-type and C-type respectively). The basic physics governing the phase diagram can be understood in terms of the surface orbital polarizations. It is also found that the strong surface segregation of Sr atoms is mostly caused by the electrostatic interaction and will further enhance the tendency to surface antiferromagnetism.Comment: 3 figure

Two-phase behavior in strained thin films of hole-doped manganites

We present a study of the effect of biaxial strain on the electrical and magnetic properties of thin films of manganites. We observe that manganite films grown under biaxial compressive strain exhibit island growth morphology which leads to a non-uniform distribution of the strain. Transport and magnetic properties of these films suggest the coexistence of two different phases, a metallic ferromagnet and an insulating antiferromagnet. We suggest that the high strain regions are insulating while the low strain regions are metallic. In such non-uniformly strained samples, we observe a large magnetoresistance and a field-induced insulator to metal transition.Comment: 5 pages ReVTeX, 5 figures included, Figures 3, 4 and 5 low resolution, high resolution figures available on request from authors, submitted to Phys. Rev.

Study of Percolative Transitions with First-Order Characteristics in the Context of CMR Manganites

The unusual magneto-transport properties of manganites are widely believed to be caused by mixed-phase tendencies and concomitant percolative processes. However, dramatic deviations from "standard" percolation have been unveiled experimentally. Here, a semi-phenomenological description of Mn oxides is proposed based on coexisting clusters with smooth surfaces, as suggested by Monte Carlo simulations of realistic models for manganites, also briefly discussed here. The present approach produces fairly abrupt percolative transitions and even first-order discontinuities, in agreement with experiments. These transitions may describe the percolation that occurs after magnetic fields align the randomly oriented ferromagnetic clusters believed to exist above the Curie temperature in Mn oxides. In this respect, part of the manganite phenomenology could belong to a new class of percolative processes triggered by phase competition and correlations.Comment: 4 pages, 4 eps figure

Correlation Effects on Optical Conductivity of FeSi

Effects of electron correlation in FeSi are studied in terms of the two-band Hubbard model with the density of states obtained from the band calculation. Using the self-consistent second-order perturbation theory combined with the local approximation, the correlation effects are investigated on the density of states and the optical conductivity spectrum, which are found to reproduce the experiments done by Damascelli et al. semiquantitatively. It is also found that the peak at the gap edge shifts to lower energy region by correlation effects, as is seen in the experiments.Comment: 4 pages, 3 figure

Atomic-scale images of charge ordering in a mixed-valence manganite

Transition-metal perovskite oxides exhibit a wide range of extraordinary but imperfectly understood phenomena. Charge, spin, orbital, and lattice degrees of freedom all undergo order-disorder transitions in regimes not far from where the best-known of these phenomena, namely high-temperature superconductivity of the copper oxides, and the 'colossal' magnetoresistance of the manganese oxides, occur. Mostly diffraction techniques, sensitive either to the spin or the ionic core, have been used to measure the order. Unfortunately, because they are only weakly sensitive to valence electrons and yield superposition of signals from distinct mesoscopic phases, they cannot directly image mesoscopic phase coexistence and charge ordering, two key features of the manganites. Here we describe the first experiment to image charge ordering and phase separation in real space with atomic-scale resolution in a transition metal oxide. Our scanning tunneling microscopy (STM) data show that charge order is correlated with structural order, as well as with whether the material is locally metallic or insulating, thus giving an atomic-scale basis for descriptions of the manganites as mixtures of electronically and structurally distinct phases.Comment: 8 pages, 4 figures, 19 reference

Heavy Carriers and Non-Drude Optical Conductivity in MnSi

Optical properties of the weakly helimagnetic metal MnSi have been determined in the photon energy range from 2 meV to 4.5 eV using the combination of grazing incidence reflectance at 80 degrees (2 meV to 0.8 eV) and ellipsometry (0.8 to 4.5 eV). As the sample is cooled below 100 K the effective mass becomes strongly frequency dependent at low frequencies, while the scattering rate developes a linear frequency dependence. The complex optical conductivity can be described by the phenomenological relation \sigma(\omega,T) \propto (\Gamma(T)+i\omega)^{-1/2} used for cuprates and ruthenates.Comment: 5 pages, ReVTeX 4, 5 figures in eps forma

Orbital polarons and ferromagnetic insulators in manganites

We argue that in lightly hole doped perovskite-type Mn oxides the holes (Mn$^{4+}$ sites) are surrounded by nearest neighbor Mn$^{3+}$ sites in which the occupied $3d$ orbitals have their lobes directed towards the central hole (Mn$^{4+}$) site and with spins coupled ferromagnetically to the central spin. This composite object, which can be viewed as a combined orbital-spin-lattice polaron, is accompanied by the breathing type (Mn$^{4+}$) and Jahn-Teller type (Mn$^{3+}$) local lattice distortions. We present calculations which indicate that for certain doping levels these orbital polarons may crystallize into a charge and orbitally ordered ferromagnetic insulating state.Comment: 5 pages, 4 figures, to be published in PR

Ultrasonic evidence of an uncorrelated cluster formation temperature in manganites with first-order magnetic transition at T_C

Ultrasonic attenuation and phase velocity measurements have been carried out in the ferromagnetic perovskites La_{2/3}Ca_{1/3}MnO_3 and La_{2/3}Sr_{1/3}MnO_3. Data show that the transition at the Curie temperature, T_C, changes from first- to second-order as Sr replaces Ca in the perovskite. The compound with first-order transition shows also another transition at a temperature T* > T_C. We interpret the temperature window T_C < T < T* as a region of coexistence of a phase separated regime of metallic and insulating regions, in the line of recent theoretical proposals.Comment: 4 pages, 2 figure

The role of dynamical polarization of the ligand to metal charge transfer excitations in {\em ab initio} determination of effective exchange parameters

The role of the bridging ligand on the effective Heisenberg coupling parameters is analyzed in detail. This analysis strongly suggests that the ligand-to-metal charge transfer excitations are responsible for a large part of the final value of the magnetic coupling constant. This permits to suggest a new variant of the Difference Dedicated Configuration Interaction (DDCI) method, presently one of the most accurate and reliable for the evaluation of magnetic effective interactions. This new method treats the bridging ligand orbitals mediating the interaction at the same level than the magnetic orbitals and preserves the high quality of the DDCI results while being much less computationally demanding. The numerical accuracy of the new approach is illustrated on various systems with one or two magnetic electrons per magnetic center. The fact that accurate results can be obtained using a rather reduced configuration interaction space opens the possibility to study more complex systems with many magnetic centers and/or many electrons per center.Comment: 7 pages, 4 figure