Ab-initio study of disorder effects on the electronic and magnetic structures of Sr2_2FeMoO6_6

We have investigated the electronic structure of ordered and disordered Sr$_2$FeMoO$_6$ using {\it ab-initio} band structure methods. The effect of disorder was simulated within super-cell calculations to realize several configurations with mis-site disorders. It is found that such disorder effects destroy the half-metallic ferro-magnetic state of the ordered compound. It also leads to a substantial reduction of the magnetic moments at the Fe sites in the disordered configurations. Most interestingly, it is found for the disordered configurations, that the magnetic coupling within the Fe sub-lattice as well as that within the Mo sub-lattice always remain ferro-magnetic, while the two sub-lattices couple anti-ferromagnetically, in close analogy to the magnetic structure of the ordered compound, but in contrast to recent suggestions.Comment: 7 pages, 3 figure

X-ray photoemission study of NiS_{2-x}Se_x (x = 0.0 - 1.2)

Electronic structure of NiS_{2-x}Se_x system has been investigated for various compositions (x) using x-ray photoemission spectroscopy. An analysis of the core level as well as the valence band spectra of NiS_2 in conjunction with many-body cluster calculations provides a quantitative description of the electronic structure of this compound. With increasing Se content, the on-site Coulomb correlation strength (U) does not change, while the band width W of the system increases, driving the system from a covalent insulating state to a pd-metallic state.Comment: 19 pages, 6 figures, To appear in Phys. Rev. B, 200

Magnetoresistance in ordered and disordered double perovskite oxide, Sr2_2FeMoO6_6

We have prepared crystallographically ordered and disorder specimens of the double perovskite, Sr$_2$FeMoO$_6$ and investigated their magnetoresistance behaviour. The extent of ordering between the Fe and Mo sites in the two samples is determined by Rietveld analysis of powder x-ray diffraction patterns and reconfirmed by M\"{o}ssbauer studies. While the ordered sample exhibits the sharp low-field response, followed by moderate changes in the magnetoresistance at higher fields, the disordered sample is characterised by the absence of the spectacular low-field response. We argue that the low field response depends crucially on the half-metallic ferromagnetism, while the high-field response follows from the overall magnetic nature of the sample, even in absence of the half-metallic state.Comment: accepted in Solid State Communicatio

XPS evidence for molecular charge-transfer doping of graphene

By employing x-ray photoelectron spectroscopy (XPS), we have been able to establish the occurrence of charge-transfer doping in few-layer graphene covered with electron acceptor (TCNE) and donor (TTF) molecules. We have performed quantitative estimates of the extent of charge transfer in these complexes and elucidated the origin of unusual shifts of their Raman G bands and explained the differences in the dependence of conductivity on n- and p-doping. The study unravels the cause of the apparent difference between the charge-transfer doping and electrochemical doping.Comment: 15 pages, 5 figure

Electronic structure of NiS_{1-x}Se_x

We investigate the electronic structure of the metallic NiS$_{1-x}$Se$_x$ system using various electron spectroscopic techniques. The band structure results do not describe the details of the spectral features in the experimental spectrum, even for this paramagnetic metallic phase. However, a parameterized many-body multi-band model is found to be successful in describing the Ni~2$p$ core level and valence band, within the same model. The asymmetric line shape as well as the weak intensity feature in the Ni~2$p$ core level spectrum has been ascribed to extrinsic loss processes in the system. The presence of satellite features in the valence band spectrum shows the existence of the lower Hubbard band, deep inside the $pd$ metallic regime, consistent with the predictions of the dynamical mean field theory.Comment: To be published in Physical Review B, 18 pages and 5 figure

Structural Ordering and Antisite Defect Formation in Double Perovskites

We formulate an effective model for B-B' site ordering in double perovskite materials A_2BB'O_6. Even within the simple framework of lattice-gas type models, we are able to address several experimentally observed issues including nonmonotonic dependence of the degree of order on annealing temperature, and the rapid decrease of order upon overdoping with either B or B' species. We also study ordering in the `ternary' compounds A_2BB'_{1-y}B''_yO_6 Although our emphasis is on the double perovskites, our results are easily generalizable to a wide variety of binary and ternary alloys.Comment: 9 pages pdflatex, 21 embedded png fig

An experimental and computational investigation of structure and magnetism in pyrite Co1−x_{1-x}Fex_xS2_2: Chemical bonding and half-metallicity

Bulk samples of the pyrite chalcogenide solid solutions Co$_{1-x}$Fe$_x$S$_2$ 0 <= x <= 0.5, have been prepared and their crystal structures and magnetic properties studied by X-ray diffraction and SQUID magnetization measurements. Across the solution series, the distance between sulfur atoms in the persulfide (S$_2^{2-}$) unit remains nearly constant. First principles electronic structure calculations using experimental crystal structures as inputs point to the importance of this constant S-S distance, in helping antibonding S-S levels pin the Fermi energy. In contrast hypothetical rock-salt CoS is not a good half metal, despite being nearly isostructural and isoelectronic. We use our understanding of the Co$_{1-x}$Fe$_x$S$_2$ system to make some prescriptions for new ferromagnetic half-metals.Comment: 8 pages including 9 figure

Phase diagram and influence of defects in the double perovskites

The phase diagram of the double perovskites of the type Sr_{2-x} La_x Fe Mo O_6 is analyzed, with and without disorder due to antisites. In addition to an homogeneous half metallic ferrimagnetic phase in the absence of doping and disorder, we find antiferromagnetic phases at large dopings, and other ferrimagnetic phases with lower saturation magnetization, in the presence of disorder.Comment: 4 pages, 3 postscript figures, some errata correcte

Crossover effects in the Wolf-Villain model of epitaxial growth in 1+1 and 2+1 dimensions

A simple model of epitaxial growth proposed by Wolf and Villain is investigated using extensive computer simulations. We find an unexpectedly complex crossover behavior of the original model in both 1+1 and 2+1 dimensions. A crossover from the effective growth exponent $\beta_{\rm eff}\!\approx\!0.37$ to $\beta_{\rm eff}\!\approx\!0.33$ is observed in 1+1 dimensions, whereas additional crossovers, which we believe are to the scaling behavior of an Edwards--Wilkinson type, are observed in both 1+1 and 2+1 dimensions. Anomalous scaling due to power--law growth of the average step height is found in 1+1 D, and also at short time and length scales in 2+1~D. The roughness exponents $\zeta_{\rm eff}^{\rm c}$ obtained from the height--height correlation functions in 1+1~D ($\approx\!3/4$) and 2+1~D ($\approx\!2/3$) cannot be simultaneously explained by any of the continuum equations proposed so far to describe epitaxial growth.Comment: 11 pages, REVTeX 3.0, IC-DDV-93-00

Tuning gaps and phases of a two-subband system in a quantizing magnetic field

In this work we study the properties of a two-subband quasi-two-dimensional electron system in a strong magnetic field when the electron filling factor is equal to four. When the cyclotron energy is close to the intersubband splitting the system can be mapped onto a four-level electron system with an effective filling factor of two. The ground state is either a ferromagnetic state or a spin-singlet state, depending on the values of the inter-level splitting and Zeeman energy. The boundaries between these phases are strongly influenced by the inter-electron interaction. A significant exchange-mediated enhancement of the excitation gap results in the suppression of the electron-phonon interaction. The rate of absorption of non-equilibrium phonons is calculated as a function of Zeeman energy and inter-subband splitting. The phonon absorption rate has two peaks as a function of intersubband splitting and has a step-like structure as a function of Zeeman energy