Heisenberg exchange in magnetic monoxides

The superexchange intertacion in transition-metal oxides, proposed initially by Anderson in 1950, is treated using contemporary tight-binding theory and existing parameters. We find also a direct exchange for nearest-neighbor metal ions, larger by a factor of order five than the superexchange. This direct exchange arises from Vddm coupling, rather than overlap of atomic charge densities, a small overlap exchange contribution which we also estimate. For FeO and CoO there is also an important negative contribution, related to Stoner ferromagnetism, from the partially filled minority-spin band which broadens when ionic spins are aligned. The corresponding J1 and J2 parameters are calculated for MnO, FeO, CoO, and NiO. They give good accounts of the Neel and the Curie-Weiss temperatures, show appropriate trends, and give a reasonable account of their volume dependences. For MnO the predicted value for the magnetic susceptibility at the Neel temperature and the crystal distortion arising from the antiferromagnetic transition were reasonably well given. Application to CuO2 planes in the cuprates gives J=1220oK, compared to an experimental 1500oK, and for LiCrO2 gives J1=4 50oK compared to an experimental 230oK.Comment: 21 pages, 1 figure, submitted to Phys. Rev. B 1/19/07. Realized J=4V^2/U applies generally, as opposed to J=2V^2/U from one-electron theory (1/28 revision

Stark ladders as tunable far-infrared emitters

A superlattice of GaAs/Ga(1 – x)Al(x)As quantum wells forms a Stark ladder under the influence of a perpendicular electric field. A two level incoherent emitter system, formed by radiative intersubband transitions between adjacent wells, is investigated as a tunable far-infrared radiation source. Intersubband transition rates are calculated at 4, 77, and 300 K for applied fields from 0 to 40 kV cm(–1). It is shown that the quantum efficiency of the radiative emission reaches a maximum at low temperatures for a field of 32 kV cm(–1). Under these conditions the emission wavelength is 38 µm with an estimated power output of 1.1 mW. © 1998 American Institute of Physics

Orbital ordering in La0.5_{0.5}Sr1.5_{1.5}MnO4_4 studied by model Hartree-Fock calculation

We have investigated orbital ordering in the half-doped manganite La$_{0.5}$Sr$_{1.5}$MnO$_4$, which displays spin, charge and orbital ordering, by means of unrestricted Hartree-Fock calculations on the multiband $p$-$d$ model. From recent experiment, it has become clear that La$_{0.5}$Sr$_{1.5}$MnO$_4$ exhibits a cross-type $(z^2-x^2/y^2-z^2)$ orbital ordering rather than the widely believed rod-type $(3x^2-r^2/3y^2-r^2)$ orbital ordering. The calculation reveals that cross-type $(z^2-x^2/y^2-z^2)$ orbital ordering results from an effect of in-plane distortion as well as from the relatively long out-of-plane Mn-O distance. For the "Mn$^{4+}$" site, it is shown that the elongation along the c-axis of the MnO$_6$ octahedra leads to an anisotropic charge distribution rather than the isotropic one.Comment: 4 pages, 5 figure

Enhanced electron correlations, local moments, and Curie temperature in strained MnAs nanocrystals embedded in GaAs

We have studied the electronic structure of hexagonal MnAs, as epitaxial continuous film on GaAs(001) and as nanocrystals embedded in GaAs, by Mn 2p core-level photoemission spectroscopy. Configuration-interaction analyses based on a cluster model show that the ground state of the embedded MnAs nanocrystals is dominated by a d5 configuration that maximizes the local Mn moment. Nanoscaling and strain significantly alter the properties of MnAs. Internal strain in the nanocrystals results in reduced p-d hybridization and enhanced ionic character of the Mn-As bonding interactions. The spatial confinement and reduced p-d hybridization in the nanocrystals lead to enhanced d-electron localization, triggering d-d electron correlations and enhancing local Mn moments. These changes in the electronic structure of MnAs have an advantageous effect on the Curie temperature of the nanocrystals, which is measured to be remarkably higher than that of bulk MnAs.Comment: 4 figures, 2 table

Electron-phonon coupling and electron self-energy in electron-doped graphene: calculation of angular resolved photoemission spectra

We obtain analytical expressions for the electron self-energy and the electron-phonon coupling in electron-doped graphene using electron-phonon matrix elements extracted from density functional theory simulations. From the electron self-energies we calculate angle resolved photoemission spectra. We demonstrate that the measured kink at $\approx -0.2$ eV from the Fermi level is actually composed of two features, one at $\approx -0.195$ eV due to the twofold degenerate E$_{2g}$ mode, and a second one at $\approx -0.16$ eV due to the A$_{1}^{'}$ mode. The electron-phonon coupling extracted from the kink observed in ARPES experiments is roughly a factor of 5.5 larger than the calculated one. This disagreement can only be partially reconciled by the inclusion of resolution effects. Indeed we show that a finite resolution increases the apparent electron-phonon coupling by underestimating the renormalization of the electron velocity at energies larger than the kinks positions. The discrepancy between theory and experiments is thus reduced to a factor of $\approx$ 2.2. From the linewidth of the calculated ARPES spectra we obtain the electron relaxation time. A comparison with available experimental data in graphene shows that the electron relaxation time detected in ARPES is almost two orders of magnitudes smaller than what measured by other experimental techniques.Comment: 9 pages, 7 figures, see also Matteo Calandra and Francesco Mauri, arXiv:0707.149