This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …

The possibility of reconciliation between seemingly mutually exclusive properties in one
system can not only lead to theoretical breakthroughs but also potential novel applications …

The crystal lattice is never rigid. Due to temperature, external fields or pressure, the nuclei
vibrate, the lattice distorts, and instabilities can induce phase transitions. We review the …

Raman microprobe applied on LiNbO 3 (LN) crystals and derived materials or devices is
shown to be a tool to detect either local variations or changes of the whole structure …

LiTaO 3 and LiNbO 3 crystals are investigated here in a combined experimental and
theoretical study that uses Raman spectroscopy in a complete set of scattering geometries …

Energy of the indirect and direct optical bandgap of near‐stoichiometric lithium niobate
(nSLN) crystals is evaluated by optical absorption measurement. The value of the indirect …

Using a first-principles approach based on density-functional theory, the electronic,
dielectric, and dynamical properties of the two phases of lithium niobate are studied. In …

The TO Γ phonon frequencies are calculated in the frozen phonon approximation from first-
principles calculations using the full-potential linearized augmented plane-wave method. A …

A large experimental body of literature on lithium niobate, a technologically important
ferroelectric, suggests that nonstoichiometric defects dominate its physical behavior, from …

In this work, we present a software package in Python for high-throughput first-principles
calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK …