Density functional theory and molecular dynamics simulations for resistive switching research

Resistive switching (RS) devices, often referred to as memristors, have exhibited interesting electronic performance that could be useful to enhance the capabilities of multiple types of integrated circuits that we use in our daily lives. However, RS devices still do not fulfil the reliability requirements of most commercial applications, mainly because the switching and failure mechanisms are still not fully understood. Density functional theory (DFT) and/or molecular dynamics (MD) are simulations used to describe complex interactions between groups of atoms, and they can be employed to clarify which physical, chemical, thermal and/or electronic phenomena take place during the normal operation of RS devices, which should help to enhance their performance and reliability. In this article, we review which studies have employed DFT and/or MD in the field of RS research, focusing on which methods have been employed and which material properties have been calculated. The goal of this article is not to delve into deep mathematical and computational issues – although some fundamental knowledge is presented – but to describe which type of simulations have been carried out and why they are useful in the field of RS research. This article helps to bridge the gap between the vast group of experimentalists working in the field of RS and computational scientists developing DFT and/or MD simulations.