Optoelectronic, elastic and thermoelectric properties of the perovskites (Sr3N)Sb and (Sr3N)Bi

Pressure-dependent electronic, optical, and mechanical properties of antiperovskite X3NP (X = Ca, Mg): A first-principles study

“…Among them, nitride antiperovskites X 3 NA with the anion N 3− located in the center of the octahedron have attracted extensive research interest due to the unique features of the nitrogen element [13−15] . So far, at least 16 experimental syntheses of X 3 NA (X 3 NE (X = Sr, Ba; E = Sb, Bi) [16,17] ; Mg 3 NPn (Pn = As, Sb) [18] ; Ca 3 NM (M = P, As, Sb, Bi, Ge, Sn, Pb, Tl) [19,20] ; and A 3 NAs (A = Mg, Ca, Sr, Ba) [21] ) have been reported. The physical properties of X 3 NA have been widely studied, including optoelectronic [22,23] , superconductivity [24−27] , magnetoresistance [28,29] , magnetostriction [30] , magnetic and magnetocaloric [31] , thermoelectricity [32,33] , negative thermal expansion [34,35] , Dirac semi-metallic characteristic [36,37] , and topological insulators characteristic [38] .…”