Comparison of Certain Local Pseudopotentials and a New Proposal

Abstract:

A new proposal of a local pseudopotential is put forwarded here depending on the concept of extended core radius in which half of the nearest neighbour distance is treated as effective core radius. There is no input of any property for fitting this parameter in this formalism. This pseudopotential is found to satisfy all the necessary requirements for applications. With this model potential we have evaluated the form factors for several bcc, fcc and hcp metals and achieved excellent agreement with previous results. On the same footing, we have examined other 14 local pseudo potentials also and on the basis of the comparison, the presently proposed pseudopotential is found to be much better. As a test case study, we have evaluated phonon dispersion curves of some liquid metals, viz. Na (Z = 1), Mg (Z = 2), Al (Z= 3) and Pb (Z = 4) and obtained quite satisfactory results.

• Periodical: Advanced Materials Research (Volume 665)
• Pages: 70-73
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.665.70
• Online since: February 2013
• Authors: Smruti J. Patel, A.Y. Vahora, B.Y. Thakore, Ashvin R. Jani
• Keywords: Phonon Dispersion Curve, Pseudopotential

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DOI: 10.1088/0022-3719/11/13/001

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