Comparative analysis of the phonon modes in AgNbO3 and NaNbO3

The lattice dynamics of silver niobate AgNbO 3 and sodium niobate NaNbO 3 is calculated from first principles. The unstable modes (i.e., tilting of oxygen octahedra and ferroelectric atomic displacements) in silver and sodium niobates are analyzed. It is shown that the existence of ferroelectric modes is associated primarily with the instability of the atomic positions of silver and sodium in the crystal lattice. The dynamic charges in the structure of silver and sodium niobates are determined. According to the first-principles calculations, both silver and sodium niobates in the ground state ( T = 0) are characterized by ferroelectric atomic displacements and frozen tilting of oxygen octahedra, with the only difference being that the tilting modes of the oxygen octahedra in silver niobate correspond to the M point of the Brillouin zone, whereas those in sodium niobate are attributed to the R point of the Brillouin zone. The results of these calculations are in good agreement with experimental data.