Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+U ground state. The implementation includes...
Hg2CdTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hg2CdTl ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a linear geometry t
