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

^*Šī darba korespondējošais autors

University of Latvia

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

78 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	1237-1245
Lapu skaits	9
Žurnāls	Computer Physics Communications
Sējums	183
Izdevuma numurs	6
DOIs	https://doi.org/10.1016/j.cpc.2012.02.002
Publikācijas statuss	Publicēts - jūn. 2012

Piekļuve Dokumentiem

10.1016/j.cpc.2012.02.002

Citi faili un saites

Saite uz publikāciju Scopus

Citēt šo

@article{fbde50abc21849d5a99fca002642d4fc,

title = "Reverse Monte Carlo modeling of thermal disorder in crystalline materials from EXAFS spectra",

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",

year = "2012",

month = jun,

doi = "10.1016/j.cpc.2012.02.002",

language = "English",

volume = "183",

pages = "1237--1245",

journal = "Computer Physics Communications",

issn = "0010-4655",

publisher = "Elsevier B.V.",

number = "6",

}

TY - JOUR

T1 - Reverse Monte Carlo modeling of thermal disorder in crystalline materials from EXAFS spectra

AU - Timoshenko, Janis

AU - Kuzmin, Alexei

AU - Purans, Juris

PY - 2012/6

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

Kopsavilkums

Piekļuve Dokumentiem

Citi faili un saites

Nospiedums

Citēt šo