Abstract
We have performed first principles total-energy calculations based on the full-potential augmented plane-wave plus local orbitals (FP-LAPW+lo) method in order to investigate the phase transformations under high pressure of III-phosphide (BP, GaP, AlP, InP) in the zinc-blende, NaCl, CsCl, sc16, cmcm, d-β-tin, NiAs, Immm, and Imm2 structures. The generalized gradient approximation (GGA) was used for the exchange and correlation energy density functional. Our work relates directly to recent experimental work on III-phosphide compounds. The ground-state properties such as lattice parameter, bulk modulus and its pressure derivative as well as the structural phase stability. Along with previous work, we now have enough theoretical results to support a different systematics of the high-pressure phases of III-phosphide compounds.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.