Structural, elastic and electronic properties of superconducting anti-perovskites MgCNi3, ZnCNi3 and CdCNi3 from first principles

Elastic and Thermodynamic Properties of Anti-Perovskite Type Superconductor MCNi3(M = Zn, Cd)

“…The suggested lattice constant is perfect between our GGA and LDA results, just like the same cases for isostructural MgCNi 3 [11] and CdCNi 3 whose theoretical data are compared with experimental data [8]. For CdCNi 3 , our results are consistent with the Uehara et al experimental results [8], the present B 0 and B 0 are very close to the Wu et al [7] while have some difference with the Shein et al calculations [9]. It is easily found that almost all the theoretical calculations for the lattice constants by GGA are overestimated, and those by LDA are underestimated.…”

“…Up to now, most of experimental and theoretical investigations have been focused on superconductivity, density of states (DOS) and energy bands of MCNi 3 [2][3][4][5][6][7][8][9][10][11]. Park et al [3] found that the experimental data on ZnCNi 3 shows that the Fermi level density of states is smaller than that of MgCNi 3 , and argued that a strongly depressed DOS at the Fermi level could be responsible for pushing the transition temperature of ZnCNi 3 below 2 K. Uehara et al [8] observed that CdCNi 3 is a superconductor with T c = 2.5-3.2 K. Moreover, the available experimental and theoretical data have shown that the physical properties of MgCNi 3 material are very sensitive to external pressure, such as the superconducting transition temperature T c , electronic and elastic properties [10,11].…”

Pressure and Cr-Doping Effects of CdCyNi3

“…Thus, the difference in the effect of the pressure between the two materials can be understood qualitatively. For CdCNi 3 , a bulk modulus of 153 GPa was predicted [9,10]. Therefore, in CdCNi 3 the largest pressure effect is expected among the three antiperovskite superconductors.…”

“…In the antiperovskite superconductor ZnNNi 3 , the effect of the pressure is very small (0.0023 K/GPa). With regard to the bulk modulus, 204 GPa for ZnNNi 3 and 171 GPa for MgCNi 3 were calculated [9,10]. MgCNi 3 is "softer" than ZnNNi 3 .…”

Theoretical examination of superconductivity in the cubic antiperovskite Cr3GaN under pressure

“…Experimental investigations include photoemission and x-ray absorption measurements. 8 On the theoretical side, it includes the self-consistent tightbinding linear muffin-tin orbital (TB LMTO), 9 the linear muffin tin orbital (LMTO) method, 4,10 the full-potential augmented plane wave (FLAPW) method, 11,12 and densityfunctional theory within the local-density approximation. 11,[13][14][15] These experimental and theoretical studies showed that the significant feature of the electronic structure of MgCNi 3 is an extended van Hove singularity which creates a large density of states (DOS) just below the Fermi level.…”