Electronic Structure and Polarization of NaMgF₃/NaCaF₃ Superlattices: Insight from First-Principles

Abstract

Employing First-principles calculations, we have studied the electronic structure and polarization properties of the fluoroperovskite NaMgF3/NaCaF3 superlattices. The in-plane lattice constants of the superlattices are found to lie between those of the bulks. The Berry phase calculations show that the polarization of the NaCaF3 bulk is much larger than that of the NaMgF3, and the polarization of the NaMgF3/NaCaF3 superlattices can be tuned by altering the stacking periodicity. The band structure dependence of the stacking period is also investigated.

Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF3 (X = Al, Cs, Ga, In) Employing Accurate GGA Approach: A First-Principles Study

“…Lufaso and Woodward have previously researched how cubic perovskites could be converted to another structure of the crystal [ 4 ]. The ternary fluorides of perovskite crystal structure have been broadly studied for several years; due to their optical characteristics [ 5 , 6 ], these materials have several practical uses such as thermo-electricity [ 7 ], as well as physical properties, such as ferroelectricity [ 8 ], anti-ferromagnetism [ 9 ], and semi-conductivity [ 10 ]. In the medical field, such types of materials are significant, being utilization during radiation therapy as well as in X-rays and gamma rays, and in the imaging plates of thermal neutrons; thus, such compounds have a distinct medical application.…”