Prediction study of the structural, elastic and electronic properties of ANSr3 (A=As, Sb and Bi)

Electronic structure and mechanical properties of Sc3AC (A = Al, Ga, In, Tl) and Sc3BN(B = Al, In): Ab-initio study

“…The cubic inverse perovskite nitrides comprise a relatively un-explored branch of the perovskite family, with captivating electronic properties that can be tuned to give rise to either a conducting, insulating or semiconducting behavior [8,9]. For example AsNSr 3 , SbNSr 3 and BiNSr 3 are semiconductors with band gaps of 0.49, 0.31 and 0.26 eV respectively [10] and XNCa 3 (X ¼ Ge, Sn, and Pb) are electrical conductors [11]. Apart from this, some of these antiperovskites such as MgCNi 3 , CdCNi 3 compounds are found to be superconductors [6,12e14], which has been studied earlier, but the theoretical investigation on AlCNi 3 reveal that the compound is not a superconductor [15].…”

DFT based study on structural stability and transport properties of Sr3AsN: A potential thermoelectric material

“…The electronic properties of Sr3AsN have been reported in most of the studies by using PBE functional [10,11]. Since PBE functional underestimate bandgap about 50% of the experimental value [15], the reported bandgap value is ~0.5-0.8 [10,11]. From the above circumstances, it is very interesting to study the structural stability, precise electronic structure and transport properties of Sr3AsN.In the present work, we study the structural stability from lattice dynamics, energetic stability from formation energy and free energy calculation, precise electronic structure by using PBE and different version of BJ potential [16], electron and phonon transport properties.…”

Alkaline‐earth Metal Nitrides of the Main‐Group Elements: Crystal Structures and Properties of Inverse Perovskites

“…[118] The same conclusions were drawn for metallic (Ca 3 N)Tl and the semiconducting compounds (Ca 3 N)E(15), (Sr 3 N)E(15), and (Ba 3 N)E(15), assuming cubic symmetry under all conditions studied. [109,111,113,115] A different study predicts the hypothetical cubic compounds (Ba 3 N)As and (Ba 3 N)Sb to be brittle and metallic in nature. [116] The only study so far observing the hexagonal structure of (Ba 3 N)Sb and (Ba 3 N)Bi under ambient conditions comes to the conclusion that those compounds are direct bandgap semiconductors suffering a pressure induced semiconductor-to-metal transition at about 8 GPa.…”