Atomistic-continuum multiscale modelling of magnetisation dynamics at non-zero temperature

In this article, a few problems related to multiscale modelling of magnetic materials at finite temperatures and possible ways of solving these problems are discussed. The discussion is mainly centred around two established multiscale concepts: the partitioned domain and the upscaling-based methodologies. The major challenge for both multiscale methods is to capture the correct value of magnetisation length accurately, which is affected by a random temperature-dependent force. Moreover, general limitations of these multiscale techniques in application to spin systems are discussed.Comment: 30 page

Numerical Methods for Multilattices

Among the efficient numerical methods based on atomistic models, the quasicontinuum (QC) method has attracted growing interest in recent years. The QC method was first developed for crystalline materials with Bravais lattice and was later extended to multilattices (Tadmor et al, 1999). Another existing numerical approach to modeling multilattices is homogenization. In the present paper we review the existing numerical methods for multilattices and propose another concurrent macro-to-micro method in the numerical homogenization framework. We give a unified mathematical formulation of the new and the existing methods and show their equivalence. We then consider extensions of the proposed method to time-dependent problems and to random materials.Comment: 31 page

Electronic states in semiconductor nanostructures and upscaling to semi-classical models

In semiconductor devices one basically distinguishes three spatial scales: The atomistic scale of the bulk semiconductor materials (sub-Angstroem), the scale of the interaction zone at the interface between two semiconductor materials together with the scale of the resulting size quantization (nanometer) and the scale of the device itself (micrometer). The paper focuses on the two scale transitions inherent in the hierarchy of scales in the device. We start with the description of the band structure of the bulk material by kp Hamiltonians on the atomistic scale. We describe how the envelope function approximation allows to construct kp Schroedinger operators describing the electronic states at the nanoscale which are closely related to the kp Hamiltonians. Special emphasis is placed on the possible existence of spurious modes in the kp Schroedinger model on the nanoscale which are inherited from anomalous band bending on the atomistic scale. We review results of the mathematical analysis of these multi-band kp Schroedinger operators. Besides of the confirmation of the main facts about the band structure usually taken for granted, key results are conditions on the coefficients of the kp Schroedinger operator for the nanostructure, which exclude spurious modes and an estimate of the size of the band gap. Using these results, we give an overview of properties of the electronic band structure of strained quantum wells. Further, the assumption of flat-band conditions across the nanostructure allows for upscaling of quantum calculations to state equations for semi-classical models. We demonstrate this approach for parameters such as the quantum corrected band-edges, the effective density of states, the optical response, and the optical peak gain. Further, we apply the kp Schroedinger theory to low gap quantum wells, a case where a proper rescaling of the optical matrix element is necessary to avoid spurious modes. Finally, we discuss the application of the kp Schroedinger models to biased quantum wells, the operation mode of electro-optic modulators