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arXiv1995

Localization and band-gap pinning in semiconductor superlattices with layer-thickness fluctuations

We consider (AlAs)_n/(GaAs)_n superlattices with random thickness fluctuations Delta-n around the nominal period n. Using three-dimensional pseudopotential plane-wave band theory, we show that (i) any amount Delta-n/n of thickness fluctuations leads to band-edge wavefunction localization, (ii) for small Delta-n/n the SL band gap is pinned at the gap level produced by a single layer with ``wrong'' thickness n + Delta-n, (iii) the bound states due to monolayer thickness fluctuations lead to significant band-gap reductions, (iv) <001> AlAs/GaAs SL's with monolayer thickness fluctuations have a direct band gap, while the ideal <001> SL's are indirect for n<4.

mtrl-th↗

arXiv1995

Application of a new Tight-Binding method for transition metals: Manganese

A new tight-binding total energy method, which has been shown to accurately predict ground state properties of transition and noble metals, is applied to Manganese, the element with the most complex ground state structure among the $d$ metals. We show that the tight-binding method correctly predicts the ground state structure of Mn, and offers some insight into the magnetic properties of this state.

mtrl-th↗

arXiv1995

Stability of Liquid Crystalline Macroemulsions

The thermodynamic stability of emulsions of liquid crystal in water (glycerol) matrices is demonstrated for a wide range of materials and concentrations. Coalescence is prevented by an energy barrier for a topological ring defect formation in a neck between the two merging droplets. There is a characteristic size of emulsion droplets, typically tens of microns or more, controlled by the balance of elastic and anchoring energies of the liquid crystal. On removal of liquid crystallinity (by raising the temperature above $T_{ni}$ in thermotropic nematic materials, for example) the energy barriers for coalescence disappear and emulsion droplets can merge quickly, controlled only by the traditional kinetic effects. Practical applications of this effect, as well as some wider theoretical implications are discussed in the end.

mtrl-th↗

arXiv1995

Non-collinear magnetism in Al-Mn topologically disordered systems

We have performed the first ab-initio calculations of a possible complex non-collinear magnetic structure in aluminium-rich Al-Mn liquids within the real-space tight-binding LMTO method. In our previous work we predicted the existence of large magnetic moments in Al-Mn liquids [A.M. Bratkovsky, A.V. Smirnov, D. N. Manh, and A. Pasturel, \prb {\bf 52}, 3056 (1995)] which has been very recently confirmed experimentally. Our present calculations show that there is a strong tendency for the moments on Mn to have a non-collinear (random) order retaining their large value of about 3~$μ_B$. The d-electrons on Mn demonstrate a pronounced non-rigid band behaviour which cannot be reproduced within a simple Stoner picture. The origin of the magnetism in these systems is a topological disorder which drives the moments formation and frustrates their directions in the liquid phase.

cond-mat↗

arXiv1995

Complex ion formation in liquid Ag-Se alloys

Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data for the stoichiometric case Ag$_2$Se. As the Se content is increased beyond the stoichiometric value, short-lived Se$_n$ complexes are formed. The concentration of complexes and the associated changes of electronic structure can be explained using a simple ionic model.

mtrl-th↗

arXiv1996

Coulomb interaction and ferroelectric instability of BaTiO3

Using first-principles calculations, the phonon frequencies at the $Γ$ point and the dielectric tensor are determined and analysed for the cubic and rhombohedral phases of BaTiO$_{3}$. The dipole-dipole interaction is then separated à la Cochran from the remaining short-range forces, in order to investigate their respective influence on lattice dynamics. This analysis highlights the delicate balance of forces leading to an unstable phonon in the cubic phase and demonstrates the extreme sensitivity of this close compensation to minute effective charge changes. Within our decomposition, the stabilization of the unstable mode in the rhombohedral phase or under isotropic pressure has a different origin.

mtrl-th↗

arXiv1995

Role of Self-Interaction Effects in the Geometry Optimization of Small Metal Clusters

By combining the Self-Interaction Correction (SIC) with pseudopotential perturbation theory, the role of self-interaction errors inherent to the Local Density Approximation (LDA) to Density Functional Theory is estimated in the determination of ground state and low energy isomeric structures of small metallic clusters. Its application to neutral sodium clusters with 8 and 20 atoms shows that the SIC provides sizeable effects in Na_8, leading to a different ordering of the low lying isomeric states compared with ab-initio LDA predictions, whereas for Na_20, the SIC effects are less pronounced, such that a quantitative agreement is achieved between the present method and ab-initio LDA calculations.

mtrl-th↗

arXiv1996

Electron Wave Filters from Inverse Scattering Theory

Semiconductor heterostructures with prescribed energy dependence of the transmittance can be designed by combining: {\em a)} Padé approximant reconstruction of the S-matrix; {\em b)} inverse scattering theory for Schrodinger's equation; {\em c)} a unitary transformation which takes into account the variable mass effects. The resultant continuous concentration profile can be digitized into an easily realizable rectangular-wells structure. For illustration, we give the specifications of a 2 narrow band-pass 12 layer $Al_cGa_{1-c}As$ filter with the high energy peak more than {\em twice narrower} than the other.

cond-mat↗