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Phase Transformation and Metallisation Studies of Some of the Alkali Iodides through High Pressure Electronic Structure Calculations
Author(s) -
Mercy Amirthakumari R.,
Pari G.,
Rita R.,
Asokamani R.
Publication year - 1997
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(199701)199:1<157::aid-pssb157>3.0.co;2-#
Subject(s) - alkali metal , transformation (genetics) , phase (matter) , electronic structure , high pressure , chemistry , materials science , computational chemistry , thermodynamics , organic chemistry , physics , biochemistry , gene
Self‐consistent scalar relativistic band structure calculations for NaI, KI and RbI performed both in NaCl (B1) and CsCl (B2) structures using the tight‐binding linear muffin tin orbital (TB‐LMTO) method are reported. The valence bandwidths were calculated and compared with the available experimental and theoretical results. From the total energy calculations, the equilibrium lattice constants, the bulk moduli, the reduced volumes, and the corresponding pressures at which the compounds KI and RbI undergo B1 → B2 structural phase transitions as well as metallisation were calculated. These values agree reasonably well with the reported experimental values. The calculations rule out the possibility of B1 → B2 structural transformation in the case of NaI and the reason for this is discussed.