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Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure
Kohei Shinohara, Atsushi Togo, Isao Tanaka
A crystal symmetry search is crucial for computational crystallography and materials science. Although algorithms and implementations for the crystal symmetry search have been deve…
Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method
Manuel Engel, Henrique Miranda, Laurent Chaput +4
We evaluate the zero-point renormalization (ZPR) due to electron-phonon interactions of 28 solids using the projector-augmented-wave (PAW) method. The calculations cover diamond, m…
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…