Abstract
Ab initio calculations have been used to derive the elastic constants, equation of state and free energy of NaCl-, KOH-, and CsCl-type structures of AgBr. The elastic constants have been derived by the stress-strain relation. The shear elastic constants has proven to be exceptionally soft. We have found that at temperature the phase transition from the low pressure NaCl-type to the high-pressure CsCl-type structure goes over a monoclinic KOH-type structure. The free energy comparison indicates that the monoclinic phase ranges from 8 to 35 GPa.
- Received 10 July 2000
DOI:https://doi.org/10.1103/PhysRevB.65.024106
©2001 American Physical Society