A new method for evaluating the electrostatic potential by using a MEM X-Ray diffraction analysis

Hiroshi Tanaka, Yoshihiro Kuroiwa, Masaki Takata

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Recently, a new method was proposed for evaluating the electrostatic potential in crystalline solids from X-ray diffraction data. It is based on the electron charge density, which is analyzed by using the maximum entropy method (MEM) and Ewald's technique. The algorithm is almost parameter-free, and the electrostatic potential can be evaluated even by those with little or no experience. In this article, the method is reviewed briefly, and an application to a typical ionic crystal, NaCl, is introduced.

Original languageEnglish
Pages (from-to)803-806
Number of pages4
JournalJournal of the Korean Physical Society
Volume55
Issue number2 PART 1
DOIs
Publication statusPublished - 2009 Aug
Externally publishedYes

Keywords

  • Electrostatic potential
  • MEM
  • X-ray diffraction

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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