Electronic structure, structural, magnetic and ferroelectric properties of the Bi2Eu2Fe4O12 biferroic perovskite

C.E. DELUQUE TORO; D.A. LANDINEZ TÉLLEZ; A.V. GIL REBAZA; J. ROA-ROJAS; MEDINA CHANDUVÍ H.H.

Cúcuta

Encuentro; 5th International meeting for researchers in materials & plasma technology - IMRMPT; 2019

 In the last years, the interest for the study of magnetic and ferroelectric properties of the new perovskite-like oxides have been very exhaustive due to the results related to the exotic behaviors of their magnetic response, such as half-metallicity and multiferroicity, properties that they favor the perspectives of technological applicability in the industry of spintronics and magnetic storage. In the present work, we will show a detailed study of the structural, electronic, ferroelectric and magnetic properties of the Bi2Eu2Fe4O12 complex perovskite material. Electronic structure is analyzed from ab initio calculations following formalism of the Functional Density Theory (DFT) and the Pseudopotential Plane Wave method (Quantum Espresso). The exchange and correlation part is described by using the Generalized Gradient Approach (GGA and GGA+U). Different magnetic configurations are explored in order to describe the fundamental state, both structural and magnetic. The ferroelectricity is studied by determining the ferroelectric polarization, and will be based on the calculations of the Berry phase. The theoretical results are comparable with the experimental values of the literature.