Multiferroic simulations

In recent years, researchers have witnessed the incredible development of supercomputing technology. The huge progress in both supercomputers and related algorithms apparently has a direct and strong influence on the research of materials science. Indeed, nowadays computational physics or materials science has grown as a powerful tool in explaining various phenomena and designing novel materials. Among the computational approaches, first-principles calculation and phase-field simulation are two of the most effective and widely used methods. In this chapter, we make brief introductions to these two methods and report their applications in the field of multiferroics. At the outset, we give a few examples of first-principles calculation for multiferroic systems such as the origination of ferroelectricity in multiferroics and some novel ferroelectricity from complex mechanisms. In addition, spin-driven ferroelectricity is also discussed using simulation. The first-principles simulation not only analyzes the existing multiferroic materials but also predicts novel multiferroics. In order to further investigate the macrodomain structures in multiferroics, phase-field simulation is developed with both scientific and practical importance, for instance, the phase-field simulation of ferroelectric switching in various ferroelectric and multiferroic materials. Particularly, studying the magnetoelectric coupling in both ferroelectric and ferromagnetic domain scale has tremendous application potential in real multiferroic devices such as voltage-driven memories. Lastly, theoretical simulation of interfacial magnetoelectric phenomena is discussed from the science perspective.