Optical properties of random alloys : Application to Cu_{50}Au_{50} and Ni_{50}Pt_{50}

In an earlier paper [K. K. Saha and A. Mookerjee, Phys. Rev. B 70 (2004) (in press) or, cond-mat/0403456] we had presented a formulation for the calculation of the configuration-averaged optical conductivity in random alloys. Our formulation is based on the augmented-space theorem introduced by one of us [A. Mookerjee, J. Phys. C: Solid State Phys. 6, 1340 (1973)]. In this communication we shall combine our formulation with the tight-binding linear muffin-tin orbitals (TB-LMTO) technique to study the optical conductivities of two alloys Cu_{50}Au_{50} and Ni_{50}Pt_{50}.Comment: 5 pages, 7 figure

Structure, bonding and magnetism in cobalt clusters

The structural, electronic and magnetic properties of Co$_n$ clusters ($n=2-$20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in the intermediate size range, $n=15-$20. The cobalt atoms are ferromagnetically ordered and the calculated magnetic moments are found to be higher than that of corresponding hcp bulk value, which are in good agreement with the recent Stern-Gerlach experiments. The average coordination number is found to dominate over the average bond length to determine the effective hybridization and consequently the cluster magnetic moment.Comment: 12 pages and 9 figure

Lattice thermal conductivity of disordered NiPd and NiPt alloys

Numerical calculations of lattice thermal conductivity are reported for the binary alloys NiPd and NiPt. The present work is a continuation of an earlier paper by us [PRB, 72, 214207 (2005)]which had developed a theoretical framework for the calculation of configuration-averaged lattice thermal conductivity and thermal diffusivity in disordered alloys. The formulation was based on the augmented space theorem combined with a scattering diagram technique. In this paper we shall show dependence of the lattice thermal conductivity on a series of variables like phonon frequency, temperature and alloy composition. The temperature dependence of $\kappa(T)$ and its realtion to the measured thermal conductivity is discussed. The concentration dependence of $\kappa$ appears to justify the notion of a minimum thermal conductivity as discussed by Kittel, Slack and others. We also study the frequency and composition dependence of the thermal diffusivity averaged over modes. A numerical estimate of this quantity gives an idea about the location of mobility edge and the fraction of states in the frequency spectrum which is delocalized.Comment: 23 pages, 18 figure

A theoretical study of the cluster glass-Kondo-magnetic disordered alloys

The physics of disordered alloys, such as typically the well known case of CeNi1-xCux alloys, showing an interplay among the Kondo effect, the spin glass state and a magnetic order, has been studied firstly within an average description like in the Sherrington-Kirkpatrick model. Recently, a theoretical model (PRB 74, 014427 (2006)) involving a more local description of the intersite interaction has been proposed to describe the phase diagram of CeNi1-xCux. This alloy is an example of the complex interplay between Kondo effect and frustration in which there is in particular the onset of a cluster-glass state. Although the model given in Ref. PRB 74, 014427 (2006) has reproduced the different phases relatively well, it is not able to describe the cluster-glass state. We study here the competition between the Kondo effect and a cluster glass phase within a Kondo Lattice model with an inter-cluster random Gaussian interaction. The inter-cluster term is treated within the cluster mean-field theory for spin glasses, while, inside the cluster, an exact diagonalisation is performed including inter-site ferromagnetic and intra-site Kondo interactions. The cluster glass order parameters and the Kondo correlation function are obtained for different values of the cluster size, the intra-cluster ferromagnetic coupling and the Kondo intra-site coupling. We obtain, for instance, that the increase of the Kondo coupling tends to destroy the cluster glass phase.Comment: 6 pages, 2 figures, Accepted for publication in Physica

An augmented space recursion study of the electronic structure of rough epitaxial overlayers

In this communication we propose the use of the Augmented Space Recursion as an ideal methodology for the study of electronic and magnetic structures of rough surfaces, interfaces and overlayers. The method can take into account roughness, short-ranged clustering effects, surface dilatation and interdiffusion. We illustrate our method by an application of Fe overlayer on Ag (100) surface.Comment: 22 pages, Latex, 6 postscript figure

Magnetic properties of X-Pt (X=Fe,Co,Ni) alloy systems

We have studied the electronic and magnetic properties of Fe-Pt, Co-Pt and Ni-Pt alloy systems in ordered and disordered phases. The influence of various exchange-correlation functionals on values of equilibrium lattice parameters and magnetic moments in ordered Fe-Pt, Co-Pt and Ni-Pt alloys have been studied using linearized muffin-tin orbital method. The electronic structure calculations for the disordered alloys have been carried out using augmented space recursion technique in the framework of tight binding linearized muffin-tin orbital method. The effect of short range order has also been studied in the disordered phase of these systems. The results show good agreements with available experimental values.Comment: 21 pages, 4 eps figures, accepted for publication in Journal of Physics Condensed Matte

Influence of s-d interfacial scattering on the magnetoresistance of magnetic tunnel junctions

We propose the two-band s-d model to describe theoretically a diffuse regime of the spin-dependent electron transport in magnetic tunnel junctions (MTJ's) of the form F/O/F where F's are 3d transition metal ferromagnetic layers and O is the insulating spacer. We aim to explain the strong interface sensitivity of the tunneling properties of MTJ's and investigate the influence of electron scattering at the nonideal interfaces on the degradation of the TMR magnitude. The generalized Kubo formalism and the Green's functions method were used to calculate the conductance of the system. The vertex corrections to the conductivity were found with the use of "ladder" approximation combined with the coherent-potential approximation (CPA) that allowed to consider the case of strong electron scattering. It is shown that the Ward identity is satisfied in the framework of this approximation that provides the necessary condition for a conservation of a tunneling current. Based on the known results of ab-initio calculations of the TMR for ballistic junctions, we assume that exchange split quasi-free s-like electrons with the density of states being greater for the majority spin sub-band give the main contribution to the TMR effect. We show that, due to interfacial inter-band scattering, the TMR can be substantially reduced even down to zero value. This is related to the fact that delocalized quasi-free electrons can scatter into the strongly localized d sub-band with the density of states at the Fermi energy being larger for minority spins compared to majority spins. It is also shown that spin-flip electron scattering on the surface magnons within the interface leads to a further decrease of the TMR at finite temperature.Comment: REVTeX4, 20 pages, 9 figures, 1 table, submitted to Phys.Rev.B; In Version 2 the text is substantially improved, the main results and conclusions left the sam

Phase stability analysis in Fe-Pt and Co-Pt alloy systems: An augmented space study

We have studied the problem of phase stability in Fe-Pt and Co-Pt alloy systems. We have used the orbital peeling technique in the conjunction of augmented space recursion based on the tight binding linear orbital method as the method for the calculation of pair interaction energies. In particular, we have generalized our earlier technique to take into account of magnetic effects for the cases where the magnetic transition is higher than the order disorder chemical transition temperature as in the case of Co$_3$Pt. Our theoretical results obtained within this framework successfully reproduce the experimentally observed trends.Comment: 17 pages, 9 Figures. Accepted for publication in Journal of Physics : Condensed Matte

Phonons in random alloys: the itinerant coherent-potential approximation

We present the itinerant coherent-potential approximation(ICPA), an analytic, translationally invariant and tractable form of augmented-space-based, multiple-scattering theory in a single-site approximation for harmonic phonons in realistic random binary alloys with mass and force-constant disorder. We provide expressions for quantities needed for comparison with experimental structure factors such as partial and average spectral functions and derive the sum rules associated with them. Numerical results are presented for Ni_{55} Pd_{45} and Ni_{50} Pt_{50} alloys which serve as test cases, the former for weak force-constant disorder and the latter for strong. We present results on dispersion curves and disorder-induced widths. Direct comparisons with the single-site coherent potential approximation(CPA) and experiment are made which provide insight into the physics of force-constant changes in random alloys. The CPA accounts well for the weak force-constant disorder case but fails for strong force-constant disorder where the ICPA succeeds.Comment: 19 pages, 12 eps figures, uses RevTex

Spectral statistics near the quantum percolation threshold

The statistical properties of spectra of a three-dimensional quantum bond percolation system is studied in the vicinity of the metal insulator transition. In order to avoid the influence of small clusters, only regions of the spectra in which the density of states is rather smooth are analyzed. Using finite size scaling hypothesis, the critical quantum probability for bond occupation is found to be $p_q=0.33\pm.01$ while the critical exponent for the divergence of the localization length is estimated as $\nu=1.35\pm.10$. This later figure is consistent with the one found within the universality class of the standard Anderson model.Comment: REVTeX, 4 pages, 5 figures, all uuencoded, accepted for publication in PRB (Rapid Communication