Literature DB >> 16914318

Practical aspects of running the WIEN2k code for electron spectroscopy.

C Hébert1.   

Abstract

The Wien2k code is widely used for the calculation of electron energy loss spectra. Low loss spectra can be calculated with the OPTIC package while core loss spectra are calculated with the TELNES program. A new version, TELNES.2, takes into account the effects of relativity for anisotropic materials. In this paper we discuss the effects of different parameters used for the self-consistent calculation of the electron density on the obtained spectra. We give an overview of possibilities for the calculation of complicated systems requiring a super-cell, like defects or disordered systems. We discuss the problem of the core hole and of the calculation of orientation-sensitive spectra and give an overview of results already published.

Entities:  

Year:  2006        PMID: 16914318     DOI: 10.1016/j.micron.2006.03.010

Source DB:  PubMed          Journal:  Micron        ISSN: 0968-4328            Impact factor:   2.251


  4 in total

1.  Simulated carbon K edge spectral database of organic molecules.

Authors:  Kiyou Shibata; Kakeru Kikumasa; Shin Kiyohara; Teruyasu Mizoguchi
Journal:  Sci Data       Date:  2022-05-16       Impact factor: 8.501

2.  Simulation of bonding effects in HRTEM images of light element materials.

Authors:  Simon Kurasch; Jannik C Meyer; Daniela Künzel; Axel Groß; Ute Kaiser
Journal:  Beilstein J Nanotechnol       Date:  2011-07-19       Impact factor: 3.649

3.  Reliable Characterization of Organic & Pharmaceutical Compounds with High Resolution Monochromated EEL Spectroscopy.

Authors:  Partha Pratim Das; Giulio Guzzinati; Catalina Coll; Alejandro Gomez Perez; Stavros Nicolopoulos; Sonia Estrade; Francesca Peiro; Johan Verbeeck; Aikaterini A Zompra; Athanassios S Galanis
Journal:  Polymers (Basel)       Date:  2020-06-27       Impact factor: 4.329

4.  Understanding the Anisotropy in the Electrical Conductivity of CuPtB-type Ordered GaInP Thin Films by Combining In Situ TEM Biasing and First Principles Calculations.

Authors:  Gemma Martín; Catalina Coll; Lluís López-Conesa; José Manuel Rebled; Enrique Barrigón; Iván García; Ignacio Rey-Stolle; Carlos Algora; Albert Cornet; Sònia Estradé; Francesca Peiró
Journal:  ACS Appl Electron Mater       Date:  2022-07-14
  4 in total

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