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Register a new userCoherent-Potential approximation for diffusion and wave propagation in topologically disordered systems
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Using Gaussian integral transform techniques borrowed from functional-integral field theory and the replica trick we derive a version of the coherent-potential approximation (CPA) suited for describing ($i$) the diffusive (hopping) motion of classical particles in a random environment and ($ii$) the vibrational properties of materials with spatially fluctuating elastic coefficients in topologically disordered materials. The effective medium in the present version of the CPA is not a lattice but a homogeneous and isotropic medium, representing an amorphous material on a mesoscopic scale. The transition from a frequency-independent to a frequency-dependent diffusivity (conductivity) is shown to correspond to the boson peak in the vibrational model. The anomalous regimes above the crossover are governed by a complex, frequency-dependent self energy. The boson peak is shown to be stronger for non-Gaussian disorder than for Gaussian disorder. We demonstrate that the low-frequency non-analyticity of the off-lattice version of the CPA leads to the correct long-time tails of the velocity autocorrelation function in the hopping problem and to low-frequency Rayleigh scattering in the wave problem. Furthermore we show that the present version of the CPA is capable to treat the percolative aspects of hopping transport adequately.
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The coherent potential approximation (CPA) is extended to describe satisfactorily the motion of particles in a random potential which is spatially correlated and smoothly varying. In contrast to existing cluster-CPA methods, the present scheme preserves the simplicity of the conventional CPA in using a single self-energy function. Its accuracy is checked by a comparison with the exact moments of the Greens function, and with the spectral function from numerical simulations. The scheme is applied to excitonic absorption spectra in different spatial dimensions.
Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of charges in the whole crystal. By including local external fields in the single site Coherent Potential Approximation theory, we develop a novel theoretical scheme in which the local charge excesses for random alloys can be obtained as the responses to local external fields. Our model maintains all the computational advantages of a single site theory but allows for full charge relaxation at the impurity sites. Through applications to CuPd and CuZn alloys, we find that, as a general rule, non linear charge rearrangements occur at the impurity site as a consequence of the complex phenomena related with the electronic screening of the external potential. This nothwithstanding, we observe that linear relations hold between charge excesses and external potentials, in quantitative agreement with the mentioned supercell calculations, and well beyond the limits of linearity for any other site property.
Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of charges in the whole crystal. By including local external fields in the single site Coherent Potential Approximation theory, we develop a novel theoretical scheme in which the local charge excesses for random alloys can be obtained as the responses to local external fields. Our model maintains all the computational advantages of a single site theory but allows for full charge relaxation at the impurity sites. Through applications to CuPd and CuZn alloys, we find that, as a general rule, non linear charge rearrangements occur at the impurity site as a consequence of the complex phenomena related with the electronic screening of the external potential. This nothwithstanding, we observe that linear relations hold between charge excesses and external potentials, in quantitative agreement with the mentioned supercell calculations, and well beyond the limits of linearity for any other site property.
We study the spreading of single-site excitations in one-dimensional disordered Klein-Gordon chains with tunable nonlinearity $|u_{l}|^{sigma} u_{l}$ for different values of $sigma$. We perform extensive numerical simulations where wave packets are evolved a) without and, b) with dephasing in normal mode space. Subdiffusive spreading is observed with the second moment of wave packets growing as $t^{alpha}$. The dependence of the numerically computed exponent $alpha$ on $sigma$ is in very good agreement with our theoretical predictions both for the evolution of the wave packet with and without dephasing (for $sigma geq 2$ in the latter case). We discuss evidence of the existence of a regime of strong chaos, and observe destruction of Anderson localization in the packet tails for small values of $sigma$.
We study the problem of wave transport in a one-dimensional disordered system, where the scatterers of the chain are $n$ barriers and wells with statistically independent intensities and with a spatial extension $l_c$ which may contain an arbitrary number $delta/2pi$ of wavelengths, where $delta = k l_c$. We analyze the average Landauer resistance and transmission coefficient of the chain as a function of $n$ and the phase parameter $delta$. For weak scatterers, we find: i) a regime, to be called I, associated with an exponential behavior of the resistance with $n$, ii) a regime, to be called II, for $delta$ in the vicinity of $pi$, where the system is almost transparent and less localized, and iii) right in the middle of regime II, for $delta$ very close to $pi$, the formation of a band gap, which becomes ever more conspicuous as $n$ increases. In regime II, both the average Landauer resistance and the transmission coefficient show an oscillatory behavior with $n$ and $delta$. These characteristics of the system are found analytically, some of them exactly and some others approximately. The agreement between theory and simulations is excellent, which suggests a strong motivation for the experimental study of these systems. We also present a qualitative discussion of the results.
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