Reverse Monte Carlo modeling of thermal disorder in crystalline materials from EXAFS spectra

Janis Timoshenko; Alexei Kuzmin; Juris Purans

doi:10.1016/j.cpc.2012.02.002

Reverse Monte Carlo modeling of thermal disorder in crystalline materials from EXAFS spectra

Janis Timoshenko^*
, Alexei Kuzmin
, Juris Purans

^*Corresponding author for this work

University of Latvia

Research output: Contribution to journal › Article › peer-review

78 Citations (Scopus)

Abstract

In this work we present the Reverse Monte Carlo (RMC) modeling scheme, designed to probe the local structural and thermal disorder in crystalline materials by fitting the wavelet transform (WT) of the EXAFS signal. Application of the method to the analysis of the Ge K-edge and Re L ₃-edge EXAFS signals in crystalline germanium and rhenium trioxide, respectively, is presented with special attention to the problem of thermal disorder and related phenomena.

Original language	English
Pages (from-to)	1237-1245
Number of pages	9
Journal	Computer Physics Communications
Volume	183
Issue number	6
DOIs	https://doi.org/10.1016/j.cpc.2012.02.002
Publication status	Published - Jun 2012

Keywords

EXAFS
Germanium
Reverse Monte Carlo
Rhenium trioxide
Wavelet analysis

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10.1016/j.cpc.2012.02.002

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abstract = "In this work we present the Reverse Monte Carlo (RMC) modeling scheme, designed to probe the local structural and thermal disorder in crystalline materials by fitting the wavelet transform (WT) of the EXAFS signal. Application of the method to the analysis of the Ge K-edge and Re L 3-edge EXAFS signals in crystalline germanium and rhenium trioxide, respectively, is presented with special attention to the problem of thermal disorder and related phenomena.",

keywords = "EXAFS, Germanium, Reverse Monte Carlo, Rhenium trioxide, Wavelet analysis",

author = "Janis Timoshenko and Alexei Kuzmin and Juris Purans",

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AU - Timoshenko, Janis

AU - Kuzmin, Alexei

AU - Purans, Juris

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Y1 - 2012/6

N2 - In this work we present the Reverse Monte Carlo (RMC) modeling scheme, designed to probe the local structural and thermal disorder in crystalline materials by fitting the wavelet transform (WT) of the EXAFS signal. Application of the method to the analysis of the Ge K-edge and Re L 3-edge EXAFS signals in crystalline germanium and rhenium trioxide, respectively, is presented with special attention to the problem of thermal disorder and related phenomena.

AB - In this work we present the Reverse Monte Carlo (RMC) modeling scheme, designed to probe the local structural and thermal disorder in crystalline materials by fitting the wavelet transform (WT) of the EXAFS signal. Application of the method to the analysis of the Ge K-edge and Re L 3-edge EXAFS signals in crystalline germanium and rhenium trioxide, respectively, is presented with special attention to the problem of thermal disorder and related phenomena.

KW - EXAFS

KW - Germanium

KW - Reverse Monte Carlo

KW - Rhenium trioxide

KW - Wavelet analysis

UR - https://www.scopus.com/pages/publications/84857790138

U2 - 10.1016/j.cpc.2012.02.002

DO - 10.1016/j.cpc.2012.02.002

M3 - Article

AN - SCOPUS:84857790138

SN - 0010-4655

VL - 183

SP - 1237

EP - 1245

JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 6

ER -

Reverse Monte Carlo modeling of thermal disorder in crystalline materials from EXAFS spectra

Abstract

Keywords

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