Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9837965 | Physica B: Condensed Matter | 2005 | 5 Pages |
Abstract
Recently, Chandra Shekar et al. (Phys. Stat. Sol. B 241(2004)2893), studied the structural stability of CeGa2 under high pressure up to â¼32Â GPa and reported a structural transition from hexagonal AlB2-type to omega trigonal-type starting at â¼16Â GPa with a volume collapse of â¼6%. The high-pressure omega triginal phase is found to coexist with the parent phase up to 32Â GPa. In this paper, we report the results of our band structure calculations on this system as a function of reduced volume by the tight-binding linear muffin-tin orbital (TB-LMTO) method, in order to look into this structural transition and to understand it in terms of changes in its electronic structure. Our calculations indicate a structural transition at â¼30.6Â GPa with a volume collapse of 3.5%, in good agreement with the experimental results. The possible mechanism of the phase transition may be due to fâd electron transfer under pressure. The theoretically calculated ground-state properties, namely the lattice parameters and the bulk modulus are also in good agreement with the experimental values.
Keywords
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
M. Rajagopalan, N.V. Chandra Shekar, P.Ch. Sahu,