Theoretical investigation of electronic structure and optical properties of paramagnetic non-oxide perovskite AlCNi3

First principles calculations on elasticity, electronic structure and bonding properties of antiperovskites ANTi3 (A=Al, In and Tl)

“…In order to found uniform behavior in this type of materials, some attention has been paid to the related compounds such as AlCNi 3 , CdCNi 3 , GaCNi 3, InCNi 3 and ZnCNi 3 . Only CdCNi 3 was a superconductor at ∼3.4 K [7,8]. The T c temperature is relatively close to those found recently for the new superconductor ZnNyNi 3 at ∼3 K [8].…”

“…In other side, it has been argued that a strongly defined N(EF) Total could be responsible for the absence of superconductivity, result was found after examining experimental [7]. The calculated N(EF) Total , N(EF) A , N(EF) N , N(EF) Ti and also N(EF) Ti d projected densities at E F for these compounds are given in Table 5.…”

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

“…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]. These available reports clearly indicate a wide range of properties existing among this class of compounds, which further emphasize the need to explore them.…”

Electronic and elastic properties of non-oxide anti-perovskites from first principles: SuperconductingCdCNi3in comparison with magneticInShein1, Ivanovskiĭ2 2008Phys. Rev. B273100View full textAdd to dashboardCite

“…So, the isostructural non-oxide anti-perovskites M II CNi 3 and M III CNi 3 , namely, ZnCNi 3 , 2 AlCNi 3 , and GaCNi 3 , [3][4][5][6] have been synthesized and some of their physical properties have been investigated. [5][6][7][8][9][10][11][12][13] For the anti-perovskites M II CNi 3 , the interest is mainly due to the preference of superconductivity over ferromagnetism which is rather unexpected in such Ni-rich compounds. Though the origin of the superconductivity in M II CNi 3 is still controversial and remains an open problem, the available data ͑see Refs.…”

“…The significant achievements in the fundamental understanding of the coupling mechanism and electronic properties of these superconducting M II CNi 3 materials were provided by means of the first-principles band-structure calculations. [7][8][9][10][11][12][13][14][15][16][17] It was shown that the density of states ͑DOS͒ at the Fermi level, N͑E F ͒, is dominated by Ni d states with admixture of C 2p states forming -type bands. Besides, it has been pointed out 7,8 that the superconducting M II CNi 3 compounds tend toward the ferromagnetism due to the existence of a van Hove singularity in the DOS slightly below the Fermi level.…”