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Mashiyama Hiroyuki

Affiliate Master Yamaguchi University

Quasiharmonic approximation for a double Morse-type local potential model : Application to a KH2PO4-type phase diagram

Physical Review. Third series. B, Condensed matter and materials physics Volume 76 Issue 1 Page 14101-
published_at 2007-07
2007010093.pdf
[fulltext] 789 KB
Title
Quasiharmonic approximation for a double Morse-type local potential model : Application to a KH2PO4-type phase diagram
Creators Tchouobiap S. E. Mkam
Creators Mashiyama Hiroyuki
In order to describe a structural phase transition at low temperature, a quantum particle within a local potential is considered. According to the general formalism presented by Salje et al. [Z. Phys. B 82, 399 (1991)], a quasiharmonic approximation is applied to the local potential and the interaction is replaced by the mean field one. The rigorous effective potential is reduced from a double Morse-type potential. The order parameter, the variance, and the effective soft frequency are given by analytic equations with potential parameters. As an application, a molecular motion of H2PO4 in KDP is considered and the disappearance of the ordered phase at low temperature under high pressure is discussed. The difference between KDP and DKDP crystals are described successfully by the presented model.
Languages eng
Resource Type journal article
Publishers American Physical Society
Date Issued 2007-07
File Version Version of Record
Access Rights open access
Relations
info:doi/10.1103/PhysRevB.76.014101
[isVersionOf] [URI]http://prb.aps.org/
Schools 大学院理工学研究科(理学)