Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene
Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene
By the first principle calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped phenanthrene. Two stable atomic geometries of La1phenanthrene are obtained by relaxation of atomic positions from various initial structures. The structure-I is a metal with two energy …