First-principles study of electronic states in LiBe{sub 2}
By coupling structure prediction methods with first-principles total energy calculations we find lattice constant and bulk modulus of hcp LiBe{sub 2}. Structural and electronic properties are investigated using Linear Combination of Atomic Orbital’s method. The generalized gradient approximation based density functional calculations are attempted to look for the ground state. Thereafter ground state electronic band structure, total density of states and anisotropies in directional Compton profiles are computed. Step like behavior seen broadly in density of states (DOS) is appreciated by band structure suggesting 2D features. Anisotropic behavior of electronic states around Fermi level is also reflected in anisotropies of directional Compton profiles.