A First Principles Study of Structural Stability, Electronic Structure and Mechanical Properties of Beryllium Alanate BeAlH5.

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of BeAlH₅ for monoclinic crystal structures with two different types of space group namely P2₁ and C₂/c. Among the considered structures monoclinic (P2₁) phase is found to be the most stable at ambient condition. The structural phase transition from monoclinic (P2₁) to monoclinic (C₂/c) phase is observed in BeAlH₅. The electronic structure reveals that this compound is insulator. The calculated elastic constants indicate that this material is mechanically stable at ambient condition. [ABSTRACT FROM AUTHOR]