GGA + U Study of ?-BeH2: Dependence on the Effective U Parameter with WIEN2K Codes.
Keywords:
Exchange – correlation, FP-LAPW, GGA, GGA U and WIEN2K Code.Abstract
In this paper, the electronic and the structural (Lattice constant) properties of ?-BeH2, which is the ground state of BeH2, in orthorhombic crystal system, with space group (Ibam) are calculated using density functional theory. The Kohn-Sham equations were solved; using the Full-potential linearized augmented Plane-wave (FP-LAPW) method. With the apt choice of Ueff = U
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