Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory

Abstract

We present a review on the research developments on the theoretical electronic properties of the antiperovskite materials. The antiperovskite materials have perovskite type structure with the positions of cations and anions interchanged. The electronic structures are used to explain different physical properties of materials; therefore it is crucial to understand band structures and densities of states of materials for their effective use in technology. The theoretical results of the electronic structure of antiperovskites were discussed and compared with the available experimental results to measure the accuracy of the research done so far on these materials. The important physical properties of these compounds like magnetic properties and superconductivity are also highlighted. Nevertheless the thermoelectric properties of these materials are still unexplored except for a few reports which suggest that antiperovskite materials may be potential candidates for thermoelectric generators.

Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

“…All four of Ca 3 P n A N were reported to be either semiconducting (P n A =Bi,Sb) or insulating (P n A =As,P). 3 Our calculated band gaps from Table I also indicate semiconducting states, as did previous work on some of these members 16 and the Sr and Ba counterparts (Sr,Ba) 3 (Sb,Bi)N. 17 When Bi is substituted by the smaller pnictides Sb, As, and P, the band gap increases, because as the electronegativity decreases, the energy level of the p anion relative to the cation level decreases as well.…”

Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures

“…This phase was reported experimentally by Röhr and George (28), and its crystal structure can be described as analogous to a Ruddlesden-Popper K2NiF4 phase, a naturally layered structure alternating rock salt (KF) and perovskite (KNiF3) layers, but for which cation and anions have been switched. Inspired by the terminology used for antiperovskites (29,30), we will refer to it as an anti-Ruddlesden-Popper phase.…”

Epitaxial antiperovskite/perovskite heterostructures for materials design

“…221) but with anion and cation positions interchanged in the unit cell (7). Like their oxide perovskite counterparts, antiperovskite materials show a variety of tunable physical properties, including superconductivity, itinerant antiferromagnetism, giant magnetoresistance, large magnetovolume effects, and topological electronic behavior (8)(9)(10)(11)(12)(13)(14)(15). Among anti perovskite materials, transition metal (TM)-based nitride compounds (M 3 XN; M: TM; X: metallic or semiconducting element) are particu larly interesting as their physical behaviors are remarkably sensitive to external perturbations such as magnetic fields, temperature, or pres sure (14)(15)(16)(17)(18)(19)(20).…”