arXiv subjects
Publications and source records attributed to H. Roder.
The effect of the powder average on the peak shapes and positions in neutron pair distribution functions of polycrystalline materials is examined. It is shown that for highly anisotropic crystals, the powder average leads to shifts in peak positions and to non-Gaussian peak shapes. The peak shifts can be as large as several percent of the lattice spacing.
We report new zero-field muon spin relaxation and neutron spin echo measurements in ferromagnetic (FM) (La,Ca)MnO3 which taken together suggest two spatially separated regions in close proximity possessing very different Mn-ion spin dynamics. One region corresponds to an extended cluster which displays 'critical slowing down' near Tc and an increasing volume fraction below Tc. The second region possesses more slowly fluctuating spins and a decreasing volume fraction below Tc. These data are discussed in terms of the growth of small polarons into overlapping regions of correlated spins below Tc, resulting in a microscopically inhomogeneous FM transition.
We present an efficient algorithm for calculating spectral properties of large sparse Hamiltonian matrices such as densities of states and spectral functions. The combination of Chebyshev recursion and maximum entropy achieves high energy resolution without significant roundoff error, machine precision or numerical instability limitations. If controlled statistical or systematic errors are acceptable, cpu and memory requirements scale linearly in the number of states. The inference of spectral properties from moments is much better conditioned for Chebyshev moments than for power moments. We adapt concepts from the kernel polynomial approximation, a linear Chebyshev approximation with optimized Gibbs damping, to control the accuracy of Fourier integrals of positive non-analytic functions. We compare the performance of kernel polynomial and maximum entropy algorithms for an electronic structure example.
We present a high temperature series expansion for the ferromagnetic Kondo lattice model in the large coupling limit, which is used to model CMR perovskites. Our results show the expected cross-over to Curie-Weiß behavior at a temperature related to the bandwidth. Estimates for the magnetic transition temperatures are in the experimentally observed range. The compressibility shows that the high temperature charge excitations can be modeled by spinless fermions. The CMR effect itself, however, warrants the inclusion of dynamic effects and cannot be explained by a static calculation.
Jahn-Teller (JT) electron-phonon coupling effects in the colossal magnetoresistance perovskite compounds $La_{1-x}A_xMnO_3$ are investigated. Electron-electron correlations between two degenerate Mn $e_g$ orbitals are studied in the Gutzwiller approximation. The static JT distortion and antiadiabatic polaron effects are studied in a modified Lang-Firsov approximation. We find that (i) the electron or hole character of the charge carrier depends on the static JT distortion, and (ii) due to the two-component nature of the JT coupling, fluctuations in the JT distortion direction contribute to the charge transport in similar fashion as the local spins.