Search for perovskite-type new borides in the Sc-TM-B (TM = Ti, V, Cr, Mn, Fe, Co, and Ni) systems

First-principles study of the structural, elastic and electronic properties of the anti-perovskites SnBSc3 and PbBSc3

“…For the case of SnBSc 3 , the transferred charge from Sc to B and Sn are equal to 0.83e and 0.84e, respectively, while for PbBSc 3 , the transferred charge from Sc to B and Pb are equal to 0.86e and 0.49e, respectively. The obtained transferred charge values suggest an effective valence state of Sn −0.83 B −0.84 (Sc 0.56 ) 3 and Pb −0.49 B −0.86 (Sc 0.45 ) 3 .…”

“…A population ionicity value P i equal to 0 indicates a pure covalent bond, while P i equal to 1 indicates a purely ionic bond. Length, population and population ionicity of the Sn-Sc, Pb-Sc and B-Sc bonds for SnBSc 3 and PbBSc 3 are given in Table 2. From Table 2, it is clear that, in the two compounds, the B-Sc, the shortest bond, shows a high level of covalency and a low level of ionicity.…”

“…Elastic constants and elastic wave velocities for the single-crystals SnBSc 3 and PbBSc 3 The calculated elastic constants for SnBSc 3 and PbBSc 3 , within the LDA and the GGA, are given in Table 3. As we have already mentioned, we are not aware of any experimental or theoretical data for the elastic constants of these two compounds.…”

“…The anti-perovskite carbides, nitrides and borides have a wide range of interesting physical and chemical properties, which can be very different depending on the composition [1][2][3]. The MC(Mn, Fe) 3 compounds with M = Al, Ga, In, Ge and d metals, and some related nitrides (e.g., GaNMn 3 and SnNFe 3 ) are magnets revealing ferromagnetic, antiferromagnetic, or even more complex types of magnetic ordering and undergoing temperature-driven magnetic phase transition [4][5][6][7][8][9][10].…”

“…Intermetallic anti-perovskites closely related to MgCNi 3 are therefore subjected to investigations for both the search for new superconductors and the pursuit of a better understanding of the interplay between superconductivity and magnetism. Boron-containing anti-perovskites have been the subject of many experimental and theoretical research work in the last years [1,3,[12][13][14][15][16][17][18][19][20][21][22][23][24][25][26]. Holleck [27] synthesized some cubic antiperovskite borides Sc-based ABSc 3 , where A = Sn, Pb, In and Tl.…”