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Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites
Erik Fransson, Petter Rosander, Fredrik Eriksson +3
The soft modes associated with continuous-order phase transitions are associated with strong anharmonicity. This leads to the overdamped limit where the phonon quasi-particle pictu…
Lattice dielectric properties of rutile : First-principles anharmonic self-consistent phonon study
Tomohito Amano, Tamio Yamazaki, Ryosuke Akashi +2
We calculate the lattice dielectric function of strongly anharmonic rutile from ab initio anharmonic lattice dynamics methods. Since an accurate calculation of the…
Terahertz electric-field driven dynamical multiferroicity in SrTiO
M. Basini, M. Pancaldi, B. Wehinger +5
The emergence of collective order in matter is among the most fundamental and intriguing phenomena in physics. In recent years, the ultrafast dynamical control and creation of nove…
material design of Ag-based oxides for high- superconductor
Motoaki Hirayama, Michael Thobias Schmid, Terumasa Tadano +2
We propose silver-based oxides with layered perovskite structure as candidates of exhibiting intriguing feature of strongly correlated electrons. The compounds show unique covalenc…
Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO
Ryota Masuki, Takuya Nomoto, Ryotaro Arita +1
We formulate a first-principle scheme for structural optimization at finite temperature () based on the self-consistent phonon (SCP) theory, which accurately takes into account…
LO-mode phonon of KCl and NaCl at 300 K by inelastic X ray scattering measurements and first principles calculations
Atsushi Togo, Hiroyuki Hayashi, Terumasa Tadano +2
Longitudinal-optical (LO) mode phonon branches of KCl and NaCl were measured using inelastic X-ray scattering (IXS) at 300 K and calculated by the first-principles phonon calculati…