Table 1 Site-resolved degree of anharmonicity \({\sigma }_{X}^{{{{\rm{A}}}}}\), where X denotes a specific atomic site in niobate perovskites, calculated from AIMD simulations of the cubic phase of KNbO3 and NaNbO3 with VDFT.

From: Exploring anharmonic lattice dynamics and dielectric relations in niobate perovskites from first-principles self-consistent phonon calculations

Oxide

\({\sigma }_{X}^{{{{\rm{A}}}}}\)

 

A-site

Nb-site

O-site

Total

KNbO3

0.299

0.734

0.522

0.598

NaNbO3

0.665

0.822

0.589

0.696

  1. The anharmonic contribution to the forces are obtained from the AIMD simulations at 800 K and 1000 K for KNbO3 and NaNbO3, respectively.
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