Lattice Vibrational Analysis of Columbite-Type NiV2O6

The Raman and infrared (IR) active phonon modes of the columbite-type oxide NiV2O6 (AB2O6) have been studied using Wilson’s GF matrix method. This analysis was carried out for NiV2O6, which crystallizes in the orthorhombic Pbcn space group and belongs to the $$D_{{2h~}}^{{14}}$$ point group symmetry. The measurements of the zone center vibrational modes have been done with ten stretching and eight bending short range force constants. Theoretical assignments of optical vibrational modes for NiV2O6 in the Pbcn phase are reported here for the first time. The calculated optical vibrational modes for the compound NiV2O6 have been assigned appropriately and in agreement with the vibrational modes previously reported. The calculated phonon frequencies show excellent agreement with experimentally observed Raman spectra, confirming the validity and robustness of the GF matrix method. For each normal mode of the Columbite NiV2O6 the analysis of potential energy distribution (PED) has been done to analyze the significant impact of short-range force constants on different vibrational modes.