Zr1-xMoxN as a high-Tc superconductor

MoN in the NaCl structure has been predicted to be a superconductor with a Tc of 29.4 K. Because of the metastable nature of the structure, however, this high superconducting temperature has not been achieved experimentally. In this work we investigate the combined ZrN-MoN system, assuming an ordered MoZr3N4 structure which is related to the stable defect Zr3N4 structure. Using augmented-spherical-wave band-structure calculations, we can predict an increase of the density of state at EF (one important factor for a high-Tc material) by about a factor of 2 when 25% of the Zr is substituted by Mo. © 1985 The American Physical Society.