Abstract
The pressure induced phase transition from the NaCl to CsCl structure in NaH and KH has been investigated by means of first-principles calculations, and density functional linear-response theory. A pressure-induced soft-acoustic phonon mode is identified at 30GPa, and 7.5GPa for NaH and KH respectively. Phonon calculations suggest that the pressure induced instabilities of the transverse acoustic modes at the [ε00], and [εε0] directions are responsible for the phase transition of NaH and KH. Furthermore charge density analysis shows that there is charge transfer from the alkali ion to hydrogen (i.e., Na→H, K→H) inducing B1–B2 phase transition.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
