Estimating force constants for crystal structures is crucial for calculating various phonon-related properties. However, this task become...

A computer algorithm to search the symmetries of crystal structures, as imple- mented in the spglib code, is described. An iterative algo...

Recent studies identified spin-order-driven phenomena such as spin-charge interconversion without relying on the relativistic spin-orbit ...

A spin space group provides a suitable way to fully exploit the symmetry of a spin arrangement with a negligible spin-orbit coupling. The...

The application of first-principles calculations for predicting lattice thermal conductivity (LTC) in crystalline materials, in conjuncti...

The symmetry of a crystal structure with a three dimensional (3D) lattice can be classified by one of the 230 space group types. For some...