Some Ideas on Theoretically Choosing Multifunctional Materials: A Modelling Approach

Abstract

The aim of this paper is to discuss some theoretical possibilities for engineering multifunctional nanomaterials. The discussions are founded on calculations previously performed for 1D and 2D nanomaterials within the Hubbard model (HM). The main results of the HM are briefly reviewed. The conclusion is that the approach taken in this paper is a distinct improvement over those in the literature.In the present paper results of applications of the (HM) are directly used in examples of engineering nanomaterials. On the other hand, in the literature calculations were performed by ab initio methods and then fitted to the form of the Hamiltonian of the (HM). It was shown on several examples that it is possible to engineer multifunctional nano-materials by calculating their conductivity, reflectivity and sensitivity for piezoresistivity, making calculations within the Hubbard model a viable way in theoretically modelling nanomaterials.