Chemical and magnetic impurity effects on electronic properties of semiconductor quantum wires

We present a theoretical study of electronic states in magnetic and nonmagnetic semiconductor quantum wires. The effects of chemical and magnetic disorder at paramagnetic temperatures are investigated in single-site coherent potential approximation. It is shown that the nonmagnetic impurity shifts the band of carriers and suppresses the van Hove singularities of the local density of states (LDOS) depending on the value of impurity concentration. The magnetic impurity, however, broadens the band which depends on the strength of exchange coupling, and in the high impurity concentration, the van Hove singularities in the LDOS can completely disappear and the curves become smooth.Comment: 7 pages, 6 figure

Theoretical Study of Electronic Structure and Superconductivity in Nb_(1-x)B_2 Alloys

Using the Korringa-Kohn-Rostoker coherent-potential approximation in the atomic-sphere approximation (KKR-ASA CPA) we have studied the changes in the electronic structure and the superconducting transition temperature T_{c} in Nb_{1-x}B_{2} alloys as a function of x. We find that the variation in the electronic structure of Nb_{1-x}B_{2} alloys as a function of x is consistent with the rigid-band model. However, the variation of T_{c}, obtained using the Allen-Dynes equation within the Gaspari-Gyorffy formalism to estimate the electron-phonon matrix elements, does not follow the expected trend. We associate this disagreement to the use of a constant \omega_{rms} in the Allen-Dynes equation over the whole range of vacancy concentration, thereby indicating the importance of lattice dynamical effects in these systems.Comment: 10 pages, 4 figure

Virtual-crystal approximation that works: Locating a composition phase boundary in Pb(Zr_{1-x}Ti_3)O_3

We present a new method for modeling disordered solid solutions, based on the virtual crystal approximation (VCA). The VCA is a tractable way of studying configurationally disordered systems; traditionally, the potentials which represent atoms of two or more elements are averaged into a composite atomic potential. We have overcome significant shortcomings of the standard VCA by developing a potential which yields averaged atomic properties. We perform the VCA on a ferroelectric oxide, determining the energy differences between the high-temperature rhombohedral, low-temperature rhombohedral and tetragonal phases of Pb(Zr_{1-x}Ti_x)O_3 at x=0.5 and comparing these results to superlattice calculations and experiment. We then use our new method to determine the preferred structural phase at x=0.4. We find that the low-temperature rhombohedral phase becomes the ground state at x=0.4, in agreement with experimental findings.Comment: 5 pages, no figure

Ferromagnetic transition in a double-exchange system

We study ferromagnetic transition in three-dimensional double-exchange model. The influence of strong spin fluctuations on conduction electrons is described in coherent potential approximation. In the framework of thermodynamic approach we construct for the system "electrons (in a disordered spin configuration) + spins" the Landau functional, from the analysis of which critical temperature of ferromagnetic transition is calculated.Comment: 4 pages, 1 eps figure, LaTeX2e, RevTeX. References added, text change

Vibrational properties of phonons in random binary alloys: An augmented space recursive technique in the k-representation

We present here an augmented space recursive technique in the k-representation which include diagonal, off-diagonal and the environmental disorder explicitly : an analytic, translationally invariant, multiple scattering theory for phonons in random binary alloys.We propose the augmented space recursion (ASR) as a computationally fast and accurate technique which will incorporate configuration fluctuations over a large local environment. We apply the formalism to $Ni_{55}Pd_{45}$, Ni_{88}Cr_12} and $Ni_{50}Pt_{50}$ alloys which is not a random choice. Numerical results on spectral functions, coherent structure factors, dispersion curves and disordered induced FWHM's are presented. Finally the results are compared with the recent itinerant coherent potential approximation (ICPA) and also with experiments.Comment: 20 pages, LaTeX, 23 figure

Rigorous mean field model for CPA: Anderson model with free random variables

A model of a randomly disordered system with site-diagonal random energy fluctuations is introduced. It is an extension of Wegner's $n$-orbital model to arbitrary eigenvalue distribution in the electronic level space. The new feature is that the random energy values are not assumed to be independent at different sites but free. Freeness of random variables is an analogue of the concept of independence for non-commuting random operators. A possible realization is the ensemble of at different lattice-sites randomly rotated matrices. The one- and two-particle Green functions of the proposed hamiltonian are calculated exactly. The eigenstates are extended and the conductivity is nonvanishing everywhere inside the band. The long-range behaviour and the zero-frequency limit of the two-particle Green function are universal with respect to the eigenvalue distribution in the electronic level space. The solutions solve the CPA-equation for the one- and two-particle Green function of the corresponding Anderson model. Thus our (multi-site) model is a rigorous mean field model for the (single-site) CPA. We show how the Llyod model is included in our model and treat various kinds of noises.Comment: 24 pages, 2 diagrams, Rev-Tex. Diagrams are available from the authors upon reques

First-principles Calculation of the Formation Energy in MgO-CaO Solid Solutions

The electronic structure and total energy were calculated for ordered and disordered MgO-CaO solid solutions within the multiple scattering theory in real space and the local density approximation. Based on the dependence of the total energy on the unit cell volume the equilibrium lattice parameter and formation energy were determined for different solution compositions. The formation energy of the solid solutions is found to be positive that is in agreement with the experimental phase diagram, which shows a miscibility gap.Comment: 11 pages, 3 figure

Systematic and Causal Corrections to the Coherent Potential Approximation

The Dynamical Cluster Approximation (DCA) is modified to include disorder. The DCA incorporates non-local corrections to local approximations such as the Coherent Potential Approximation (CPA) by mapping the lattice problem with disorder, and in the thermodynamic limit, to a self-consistently embedded finite-sized cluster problem. It satisfies all of the characteristics of a successful cluster approximation. It is causal, preserves the point-group and translational symmetry of the original lattice, recovers the CPA when the cluster size equals one, and becomes exact as $N_c\to\infty$. We use the DCA to study the Anderson model with binary diagonal disorder. It restores sharp features and band tailing in the density of states which reflect correlations in the local environment of each site. While the DCA does not describe the localization transition, it does describe precursor effects of localization.Comment: 11 pages, LaTeX, and 11 PS figures, to appear in Phys. Rev. B. Revised version with typos corrected and references adde

Intermediate Valence Model for the Colossal Magnetoresistance in Tl_{2}Mn_{2}O_{7}

The colossal magnetoresistance exhibited by Tl_{2}Mn_{2}O_{7} is an interesting phenomenon, as it is very similar to that found in perovskite manganese oxides although the compound differs both in its crystalline structure and electronic properties from the manganites. At the same time, other pyrochlore compounds, though sharing the same structure with Tl_{2}Mn_{2}O_{7}, do not exhibit the strong coupling between magnetism and transport properties found in this material. Mostly due to the absence of evidence for significant doping into the Mn-O sublattice, and the tendency of Tl to form conduction bands, the traditional double exchange mechanism mentioned in connection with manganites does not seem suitable to explain the experimental results in this case. We propose a model for Tl_{2}Mn_{2}O_{7} consisting of a lattice of intermediate valence ions fluctuating between two magnetic configurations, representing Mn-3d orbitals, hybridized with a conduction band, which we associate with Tl. This model had been proposed originally for the analysis of intermediate valence Tm compounds. With a simplified treatment of the model we obtain the electronic structure and transport properties of Tl_{2}Mn_{2}O_{7}, with good qualitative agreement to experiments. The presence of a hybridization gap in the density of states seems important to understand the reported Hall data.Comment: 8 pages + 5 postscript fig

Approximation of excitonic absorption in disordered systems using a compositional component weighted CPA

Employing a recently developed technique of component weighted two particle Green's functions in the CPA of a binary substitutional alloy $A_cB_{1-c}$ we extend the existing theory of excitons in such media using a contact potential model for the interaction between electrons and holes to an approximation which interpolates correctly between the limits of weak and strong disorder. With our approach we are also able to treat the case where the contact interaction between carriers varies between sites of different types, thus introducing further disorder into the system. Based on this approach we study numerically how the formation of exciton bound states changes as the strengths of the contact potentials associated with either of the two site types are varied through a large range of parameter values.Comment: 27 pages RevTeX (preprint format), 13 Postscript figure file