Structural properties and antisite defect formation in monoclinic Li2FeSiO4 – a DFT aspect
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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 approximationSource:
Program and the Book of Abstracts / Seventeenth Young Researchers' Conference Materials Sciences and Engineering, December 5-7, 2018, Belgrade, Serbia, 2018, 25-25Publisher:
- Belgrade : Institute of Technical Sciences of SASA
Funding / 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)
Institution/Community
Институт техничких наука САНУ / Institute of Technical Sciences of SASATY - CONF AU - Vasić Anićijević, Dragana D. AU - Anićijević, Vladan J. AU - Milović, Miloš PY - 2018 UR - https://dais.sanu.ac.rs/123456789/4719 AB - 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 experimental results. PB - Belgrade : Institute of Technical Sciences of SASA C3 - Program and the Book of Abstracts / Seventeenth Young Researchers' Conference Materials Sciences and Engineering, December 5-7, 2018, Belgrade, Serbia T1 - Structural properties and antisite defect formation in monoclinic Li2FeSiO4 – a DFT aspect SP - 25 EP - 25 UR - https://hdl.handle.net/21.15107/rcub_dais_4719 ER -
@conference{ author = "Vasić Anićijević, Dragana D. and Anićijević, Vladan J. and Milović, Miloš", year = "2018", 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 experimental results.", publisher = "Belgrade : Institute of Technical Sciences of SASA", journal = "Program and the Book of Abstracts / Seventeenth Young Researchers' Conference Materials Sciences and Engineering, December 5-7, 2018, Belgrade, Serbia", title = "Structural properties and antisite defect formation in monoclinic Li2FeSiO4 – a DFT aspect", pages = "25-25", url = "https://hdl.handle.net/21.15107/rcub_dais_4719" }
Vasić Anićijević, D. D., Anićijević, V. J.,& Milović, M.. (2018). Structural properties and antisite defect formation in monoclinic Li2FeSiO4 – a DFT aspect. in Program and the Book of Abstracts / Seventeenth Young Researchers' Conference Materials Sciences and Engineering, December 5-7, 2018, Belgrade, Serbia Belgrade : Institute of Technical Sciences of SASA., 25-25. https://hdl.handle.net/21.15107/rcub_dais_4719
Vasić Anićijević DD, Anićijević VJ, Milović M. Structural properties and antisite defect formation in monoclinic Li2FeSiO4 – a DFT aspect. in Program and the Book of Abstracts / Seventeenth Young Researchers' Conference Materials Sciences and Engineering, December 5-7, 2018, Belgrade, Serbia. 2018;:25-25. https://hdl.handle.net/21.15107/rcub_dais_4719 .
Vasić Anićijević, Dragana D., Anićijević, Vladan J., Milović, Miloš, "Structural properties and antisite defect formation in monoclinic Li2FeSiO4 – a DFT aspect" in Program and the Book of Abstracts / Seventeenth Young Researchers' Conference Materials Sciences and Engineering, December 5-7, 2018, Belgrade, Serbia (2018):25-25, https://hdl.handle.net/21.15107/rcub_dais_4719 .