Lattice dynamics study of AlB2-type 4d transition-metal diborides by extended X-ray-absorption fine structure

Abstract The recent discovery of the magnesium diboride superconductor, a system characterized by a remarkably high transition temperature ( T c = 39 K ), has renewed interest towards experimental and theoretical research of the superconductivity in isostructural systems, such as transition-metal diborides. Here we present an X-ray-absorption fine-structure investigation in AlB 2 -type 4d transition-metal diborides TMB 2 (TM=Y, Zr, Nb) at the transition-metal K-edge. The vibrational behavior of these transition-metal diborides has also been investigated by analyzing the extended X-ray-absorption fine-structure (EXAFS) spectra. The change of the bond length and Debye–Waller factors of TM–B, TM–TM (in-plane) and TM–TM (out-plane) with the covalent radii of the transition-metal atoms has been shown. Data clearly demonstrate that the chemical stability is in the following order for the 4d transition-metal diborides: ZrB 2 >NbB 2 >YB 2 . The chemical stability of YB 2 must be much less than that of the two other compounds. It suggests that the species difference of the transition metals influences the vibrational behavior of TM–B and TM–TM bonds. In particular, a clearly different behavior of the vibration is observed for the transition-metal atoms in and out of plane. The results suggest the importance of the metal atoms in the diborides for superconductivity of these compounds and an intimate relationship between the local atomic displacements and the superconductivity.