First-principles study of transition metal-Beryllium Laves phases with distorted Be Kagome layers

Transition (T) metal-Beryllium Laves phases, characterized by hexagonal crystal symmetry, exhibit a distorted Be Kagome lattice, leading to the formation of Be trimers. To comprehend the underlying reasons behind trimer formations and explore their implications on the crystal structure, we perform density functional theory (DFT) calculations for all TBe₂ compounds with the P6₃/mmc symmetry. By utilizing projected band structure representations and density of states (DOS), we investigate the nature of local sp-orbitals at the Be sites and their hybridization with the transition metal d-orbitals. This study aims to shed light on trimer formation and the unique characteristics of these crystal structures. Through a systematic exploration of electronic band structures, Fermi surfaces, and projected DOS across the rows and columns of the transition metal in the periodic table, we aim to unveil the structure-property relationship within this class of materials. Furthermore, the 3D and 2D Fermi surfaces suggest that these materials may exhibit interesting variations in electrical and optical conductivities.