Structural, elastic and electronic properties of XNCa3 (X = Ge, Sn and Pb) compounds

A Theoretical Study of Structural, Electronic and Elastic Properties of the Antiperovskite SnNCa3

“…As can be seen from partial density of states in Figure 3 that the contribution to the band above the Fermi level is owing to Sn-5p, N-2p and Ca-3d states whereas Sn-5s and N-2s states (between -6eV and -12 eV) contribute below the Fermi level. The electronic properties presented in this study is in a good agreement with [4,14]. The elastic properties of a compound provides information about the crystal's mechanical, structural properties and their relationship [27].…”

“…These materials have the ability to extract waste heat and turn it into electricity which made them interesting for any industrial application [2]. Due to these thermoelectric and superconducting features, antiperovskite materials have been studied by many researchers [3][4][5][6][7][8][9][10][11][12][13][14]. A group of calcium nitrides (MNCa3 with M = P, As, Sb, Bi, Ge, Sn, Pb) were synthesised by Chern et al [5] and reported a change from cubic to orthorhombic structure for PNCa3 and AsNCa3 owing to small radius of P and As.…”

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

“…[19][20][21]23,51,83] After a short while the class of compounds was revisited by a number of researchers. Now the electronic structure calculations start to focus on elastic, optical, and thermodynamic properties, [84][85][86][87][88][108][109][110][111][112][113][114][115][116][117][118] so far culminating in the prediction of topological insulator states for cubic compounds (A 3 N)Bi with A = Ca, Sr, Ba (the latter one hypothetically in the cubic structure) if set under proper uniaxial strain. [119] In a first theoretical analysis the compounds (Ca 3 N)E with E = Pb, Bi, known at this time, were analyzed with focus on density of states (DOS) and chemical bonding in electronic structure calculations on the DFT level of theory with full occupancy of the nitrogen site.…”

“…Calculations of bulk and shear moduli of compounds with composition (Ca 3 N)E(14) lead to the conclusion that these phases should be brittle despite the predicted metallic properties, mostly due to ionic bonding contributions. [108] Similarly, the corresponding oxides (Ca 3 O)E(14) are characterized to be brittle materials. [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.…”

“…[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.…”