DAIS - Digital Archive of the Serbian Academy of Sciences and Arts
    • English
    • Српски
    • Српски (Serbia)
  • English 
    • English
    • Serbian (Cyrilic)
    • Serbian (Latin)
  • Login
View Item 
  •   DAIS
  • Институт техничких наука САНУ / Institute of Technical Sciences of SASA
  • ITN SANU - Opšta kolekcija / ITS SASA - General collection
  • View Item
  •   DAIS
  • Институт техничких наука САНУ / Institute of Technical Sciences of SASA
  • ITN SANU - Opšta kolekcija / ITS SASA - General collection
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Structural properties and antisite defect formation in monoclinic Li2FeSiO4 – a DFT aspect

Thumbnail
2018
Anicijevic-17YRC2018-3.pdf (1.011Mb)
Authors
Vasić Anićijević, Dragana D.
Anićijević, Vladan J.
Milović, Miloš
Conference object (Published version)
Metadata
Show full item record
Abstract
Properties of monoclinic Li2FeSiO4, which is a prominent candidate for future use as a cathode in lithium ion batteries, have been investigated by DFT+U method, using GGAPBE approximation, plane wave basis set and periodic boundary conditions. All calculations were performed in an antiferromagnetic state, which has been found to be energetically slightly more stable than ferromagnetic. Optimized lattice parameters and atomic coordinates have been compared to the literature data in order to verify the model. In addition, a particular attention was paid to the possibility of the formation of an antisite defect, which was introduced as the interchange between Fe and Li ions at both Li1 and Li2 crystallographic positions. The concentration of defect was varied from 0 to 25 molar per cent. Changes of structural, energetic, and magnetic properties of monoclinic Li2FeSiO4 upon increase of Li1-Fe and Li2-Fe antisite defect concentration have been analyzed and discussed in light of available ex...perimental results.

Keywords:
Li2FeSiO4 / lithium ion batteries / DFT+U / GGAPBE approximation
Source:
Program and the Book of Abstracts / Seventeenth Young Researchers' Conference Materials Sciences and Engineering, December 5-7, 2018, Belgrade, Serbia, 2018, 25-25
Publisher:
  • Belgrade : Institute of Technical Sciences of SASA
Projects:
  • Molecular designing of nanoparticles with controlled morphological and physicochemical characteristics and functional materials based on them (RS-45004)
  • Magnetic and radionuclide labeled nanostructured materials for medical applications (RS-45015)

ISBN: 978-86-80321-34-9

[ Google Scholar ]
URI
http://dais.sanu.ac.rs/123456789/4719
Collections
  • ITN SANU - Opšta kolekcija / ITS SASA - General collection
Institution
Институт техничких наука САНУ / Institute of Technical Sciences of SASA

DSpace software copyright © 2002-2015  DuraSpace
About DAIS - Digital Archive of the Serbian Academy of Sciences and Arts | Send Feedback

re3dataOpenAIRERCUB
 

 

All of DSpaceInstitutionsAuthorsTitlesSubjectsThis institutionAuthorsTitlesSubjects

Statistics

View Usage Statistics

DSpace software copyright © 2002-2015  DuraSpace
About DAIS - Digital Archive of the Serbian Academy of Sciences and Arts | Send Feedback

re3dataOpenAIRERCUB