Theoretical Study on the Pressure-Induced Instability of the B1 structure of Ionic Materials
Access this Article
Search this Article
The stability of the B1 structure of the binary ionic compounds under high pressure has been studied theoretically, applying the density-functional formalism to AgCl, which exhibits the phase transition from the B1 to KOH-type structure. The result is that the ground state properties and the phase transition are described quite accurately. The difference in the stability of the B1 structure of AgCl and NaCl was discussed based on the atomic structure of cations.
- The Review of High Pressure Science and Technology
The Review of High Pressure Science and Technology 7, 169-171, 1998
The Japan Society of High Pressure Science and Technology