Structural Phase Stability in BaSe

The band structure of BaSe in both Nad‐type (Bl) and CsCl‐type (B2) structures is determined using the self‐consistent linear muffin‐tin orbital method within the atomic sphere approximation (LMTO‐ASA). In agreement with the earlier observations, the band gap is found to be indirect in both Bl and B2 structures. The calculated values of the band gaps are compared with the experimental values. From the ASA total energy calculations, the structural phase stability of BaSe is studied. At ambient conditions BaSe is found to be stable in the Bl structure. It undergoes a structural transition to the B2 structure at about 55 × 10 8 Pa, associated with a volume reduction of 14.3%. The equilibrium lattice constants for both Bl and B2 structures and the transition pressure are compared with earlier experimental results.