A class of spintronic materials, the zinc-blende ͑ZB͒ half metals, has recently been synthesized in thin-film form. We apply all-electron and pseudopotential ab initio methods to investigate the electronic and structural properties of ZB Mn and Cr pnictides and carbides, and find six compounds to be half metallic at or near their respective equilibrium lattice constants, making them excellent candidates for growth at low strain. Based on these findings, we further propose substrates on which the growth may be accomplished with minimum strain. Our findings are supported by the recent successful synthesis of ZB CrAs on GaAs and ZB CrSb on GaSb, where our predicted equilibrium lattice constants are within 0.5% of the lattice constants of the substrates on which the growth was accomplished. We confirm previous theoretical results for ZB MnAs, but find ZB MnSb to be half metallic at its equilibrium lattice constant, whereas previous work has found it to be only nearly so. We report here two low-strain half metallic ZB compounds, CrP and MnC, and suggest appropriate substrates for each. Unlike the other five compounds, we predict ZB MnC to become/remain half metallic with compression rather than expansion, and to exhibit metallicity in the minority-rather than majority-spin channel. These fundamentally different properties of MnC can be connected to substantially greater p-d hybridization and d-d overlap, and correspondingly larger bonding-antibonding splitting and smaller exchange splitting. We examine the relative stability of each of the six ZB compounds against NiAs and MnP structures, and find stabilities for the compounds not yet grown comparable to those already grown.

We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the method is completely general and its convergence can be controlled systematically. Because the basis functions are strictly local in real space, the method allows for variable resolution in real space; produces sparse, structured matrices, enabling the effective use of iterative solution methods; and is well suited to parallel implementation. The method thus combines the significant advantages of both real-space-grid and basis-oriented approaches and so promises to be particularly well suited for large, accurate ab initio calculations. We develop the theory of our approach in detail, discuss advantages and disadvantages, and report initial results, including the first fully three-dimensional electronic band structures calculated by the method. PACS 71.15-m, 02.70.Dh Typeset using REVT E X

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We propose and investigate the properties of a digital ferromagnetic heterostructure consisting of a delta-doped layer of Mn in Si, using ab initio electronic-structure methods. We find that (i) ferromagnetic order of the Mn layer is energetically favorable relative to antiferromagnetic, and (ii) the heterostructure is a two-dimensional half-metallic system. The metallic behavior is contributed by three majority-spin bands originating from hybridized Mn-d and nearest-neighbor Si-p states, and the corresponding carriers are responsible for the ferromagnetic order in the Mn layer. The minority-spin channel has a calculated semiconducting gap of 0.25 eV. The band lineup is found to be favorable for retaining the half-metal character to near the Curie temperature. This kind of heterostructure may be of special interest for integration into mature Si technologies for spintronic applications.

The structural and electronic properties of a single pentacene molecule and a pentacene molecular crystal, an organic semiconductor, are examined by a first-principles method based on the generalized gradient approximation of density functional theory. Calculations were carried out for a triclinic unit cell containing two pentacene molecules. The bandwidths of the valence and conduction bands which determine the charge migration mechanism are found to depend strongly on the crystallographic direction. Along the triclinic reciprocal lattice vectors A and B which are orientated approximately perpendicular to the molecular axes the maximal valence (conduction) band width amounts to only 75 (59) meV, even smaller values are obtained for the C direction parallel to molecular axes even less. Along the stacking directions A+B and A-B, however, the maximal valence (conduction) band width is found to reach 145 (260) meV. The value for the conduction band width is larger than estimates for the polaron binding energy but significantly smaller than recent results obtained by semiempirical methods. The single molecule has a HOMO-LUMO gap of about 1.1 eV as deduced from the Kohn-Sham eigenvalue differences. When using the self-consistent field method, which is expected to yield more reliable results, a value of 1.64 eV is obtained. The theoretical value for the band gap in the molecular solid amounts to 1.0 eV at the Γ-point.

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Neither local modes nor extended phonons precisely describe the excitations of anharmonic solids. A simple model Hamiltonian presented here characterizes the transition from local oscillator to optical phonon which would take p 1 ace if one could cont i no us ly increase the phonon dispersion. The model is used to describe two types of transitions: a phonon localization transition which is the analogue of the Mott transition for electrons, and a spectral transition associated with the appearance of two-phonon bound states. In real materials, a sharp phonon localization transition is probably not achievable, but striking spectral effects may be observable for some systems which are marginally able to produce two-phonon bound states.

%e study the order of the zero temperature quantum phase transitions at density p = 1 in the onedimensional extended boson Hubbard model by examining the order parameter distribution and hysteresis effects. The phase diagram of the model at p= -', a generalization of the spin-2 XXZ Hamiltonian, is also obtained, and the possibility of a supersolid region is discussed.