Determination of Unit Cell Parameter and One-Electron Model Potential of KCl by Using Soft X-Ray Absorption Spectra

Autor:	Yu.F. Migal
Rok vydání:	1999
Předmět:	Free electron model Absorption spectroscopy Chemistry Crystal structure Condensed Matter Physics Molecular physics XANES Electronic Optical and Magnetic Materials Condensed Matter::Materials Science Crystallography Lattice constant Maxima Unit (ring theory) S-matrix
Zdroj:	physica status solidi (b). 212:3-8
ISSN:	1521-3951 0370-1972
DOI:	10.1002/(sici)1521-3951(199903)212:1<3::aid-pssb3>3.0.co;2-s
Popis:	A multiparameter scheme of determining geometric characteristics and constructing empirical muffin-tin potential for nonmetallic crystals by using XANES data is proposed. It is based on the S-matrix pole equation for many-centre systems. Input data are energies and halfwidths of spectral maxima of the one-electron origin. The scheme is tested by determining the lattice parameter of KCl.
Databáze:	OpenAIRE
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