ABSTRACT
A combined experimental-theoretical study on the temperature dependence of the X-ray absorption near-edge structure (XANES) and nuclear magnetic resonance (NMR) spectra of periclase (MgO), spinel (MgAl2O4), corundum (α-Al2O3), berlinite (α-AlPO4), stishovite and α-quartz (SiO2) is reported. Predictive calculations are presented when experimental data are not available. For these light-element oxides, both experimental techniques detect systematic effects related to quantum thermal vibrations which are well reproduced by density-functional theory simulations. In calculations, thermal fluctuations of the nuclei are included by considering nonequilibrium configurations according to finite-temperature quantum statistics at the quasiharmonic level. The influence of nuclear quantum fluctuations on XANES and NMR spectroscopies is particularly sensitive to the coordination number of the probed cation. Furthermore, the relative importance of nuclear dynamics and thermal expansion is quantified over a large range of temperatures.
ABSTRACT
A rigorous nonperturbative adiabatic approximation of the evolution operator in the many-body physics of degenerate systems is derived. This approximation is used to solve the long-standing problem of the choice of the initial states of H(0) leading to eigenstates of H(0) + V for degenerate systems. These initial states are eigenstates of P(0)VP(0), where P(0) is the projection onto a degenerate eigenspace of H(0). This result is used to give the proper definition of the Green function, the statistical Green function and the nonequilibrium Green function of degenerate systems. The convergence of these Green functions is established.
ABSTRACT
The exponential localization of Wannier functions in two or three dimensions is proven for all insulators that display time-reversal symmetry, settling a long-standing conjecture. Our proof relies on the equivalence between the existence of analytic quasi-Bloch functions and the nullity of the Chern numbers (or of the Hall current) for the system under consideration. The same equivalence implies that Chern insulators cannot display exponentially localized Wannier functions. An explicit condition for the reality of the Wannier functions is identified.
ABSTRACT
Chrysotile asbestos is formed by densely packed bundles of multiwall hollow nanotubes. Each wall in the nanotubes is a cylindrically wrapped layer of Mg(3)Si(2)O(5)(OH)(4). We show by experiment and theory that the infrared spectra of chrysotile present multiple ionic-plasmon resonances in the Si-O stretching bands. These collective charge excitations are universal features of the nanotubes that are obtained by cylindrically wrapping an anisotropic material. The multiple plasmons can be observed if the width of the resonances is sufficiently small as in chrysotile.
