This paper investigates a simple one-dimensional model of incommensurate "harmonic crystal" in terms of the spectrum of the corresponding Schrödinger equation. Two angles of attack are studied: the first exploits techniques borrowed from the theory of quasi-periodic functions while the second relies on periodicity properties in a higher-dimensional space. It is shown that both approaches lead to essentially the same results; that is, the lower spectrum is splitted between "Cantor-like zones" and "impurity bands" to which correspond critical and extended eigenstates, respectively. These "new bands" seem to emerge inside the band gaps of the unperturbed problem when certain conditions are met and display a parabolic nature. Numerical tests are extensively performed on both steady and time-dependent problems.Key words: Quasi-periodic potential, impurity band, quasi-Bloch wave, quantum chaos, spectral algorithm, deformed crystal, Charge-Density Wave (CDW). 1991 MSC: 81Q05, 81Q20
IntroductionThis article is a step further in the numerical study of electronic motion in a one-dimensional model of "harmonic crystal", that is to say, a modeling in solid-state physics going beyond the rigid periodic lattice picture. Indeed, it consists in assuming that, within the BornOppenheimer approximation (the motion of nucleons is much slower than the electron's ones and thus decouples adiabatically), ionic cores are linked together by springs and vibrate like classical coupled oscillators; consult the book [1] and the recent paper [14] to which we are about to borrow notation.In [14], the following rescaled problem describing the motion of a free electron inside a 1-D lattice of atoms which display single-mode vibrations has been investigated within the * Corresponding Author Email address: l.gosse@ba.iac.cnr.it (Laurent Gosse).
Preprint submitted to Elsevier ScienceWKB semi-classical framework [5,19] for the following Schrödinger equation,and under the fundamental assumption that k and Ω(k) = | sin(kπ)| are rational and commensurate. This is perhaps the simplest non-trivial model available which describes the effects of phonons onto electronic conduction and is sometimes referred to as the "modulated crystal" [1,9,25,26,32]. Since the potential in (1) isn't of the form cos(x − 1 2 at 2 ), the unitary transform propsed in [35] and leading to Bloch oscillations doesn't apply here (see also [33] for an AC-type modulation). A particular feature pointed out in [39] and called lattice tracking which refers to the dragging effect of heavy nucleons onto the much lighter electron was easily observed in the numerical results.The commensurability hypothesis is of critical importance in this global picture in order to keep on applying the classic Bloch decomposition for (1); we assume the reader familiar with this theory and refer only to [1,5,15,19] for details. The first step in this line of thinking is the derivation of "energy bands", which are dispersion relations for electrons around certain levels of excitation. Solids are clas...