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Anićijević, Vladan J.

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  • Anićijević, Vladan J. (4)
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On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study

Milović, Miloš; Vasić Anićijević, Dragana D.; Jugović, Dragana; Anićijević, Vladan J.; Veselinović, Ljiljana; Mitrić, Miodrag; Uskoković, Dragan

(Elsevier, 2019)

TY  - JOUR
AU  - Milović, Miloš
AU  - Vasić Anićijević, Dragana D.
AU  - Jugović, Dragana
AU  - Anićijević, Vladan J.
AU  - Veselinović, Ljiljana
AU  - Mitrić, Miodrag
AU  - Uskoković, Dragan
PY  - 2019
UR  - http://www.sciencedirect.com/science/article/pii/S1293255818308331
UR  - http://dais.sanu.ac.rs/123456789/4560
AB  - Li2FeSiO4 material, which was prepared by a solid state method, crystallized as monoclinic P21/n polymorph. X-ray diffraction analysis with Rietveld structural refinement indicates specific occupation of Li2 crystallographic site by Fe2+ cation in the amount of 6 atom percents as a result of an antisite defect formation. The exclusive occupation of Li2 position, out of two crystallographic positions Li1 and Li2, by Fe2+ was discussed in relation to the differences that exist in the crystal environment of these positions and further investigated by DFT calculations. It was confirmed that Fe-Li2 substitution is energetically favorable compared to both Fe-Li1 substitution and the pristine crystal. In addition, changes of lattice geometry upon antisite defect formation were analyzed, and the obtained result is discussed in light of various factors (electronic, geometrical and enthropic) that contribute to the overall stability of the system.
PB  - Elsevier
T2  - Solid State Sciences
T1  - On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study
SP  - 81
EP  - 86
VL  - 87
DO  - 10.1016/j.solidstatesciences.2018.11.008
ER  - 
@article{
author = "Milović, Miloš and Vasić Anićijević, Dragana D. and Jugović, Dragana and Anićijević, Vladan J. and Veselinović, Ljiljana and Mitrić, Miodrag and Uskoković, Dragan",
year = "2019",
url = "http://www.sciencedirect.com/science/article/pii/S1293255818308331, http://dais.sanu.ac.rs/123456789/4560",
abstract = "Li2FeSiO4 material, which was prepared by a solid state method, crystallized as monoclinic P21/n polymorph. X-ray diffraction analysis with Rietveld structural refinement indicates specific occupation of Li2 crystallographic site by Fe2+ cation in the amount of 6 atom percents as a result of an antisite defect formation. The exclusive occupation of Li2 position, out of two crystallographic positions Li1 and Li2, by Fe2+ was discussed in relation to the differences that exist in the crystal environment of these positions and further investigated by DFT calculations. It was confirmed that Fe-Li2 substitution is energetically favorable compared to both Fe-Li1 substitution and the pristine crystal. In addition, changes of lattice geometry upon antisite defect formation were analyzed, and the obtained result is discussed in light of various factors (electronic, geometrical and enthropic) that contribute to the overall stability of the system.",
publisher = "Elsevier",
journal = "Solid State Sciences",
title = "On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study",
pages = "81-86",
volume = "87",
doi = "10.1016/j.solidstatesciences.2018.11.008"
}
1

On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study

Milović, Miloš; Vasić Anićijević, Dragana D.; Jugović, Dragana; Anićijević, Vladan J.; Veselinović, Ljiljana; Mitrić, Miodrag; Uskoković, Dragan

(Elsevier, 2019)

TY  - JOUR
AU  - Milović, Miloš
AU  - Vasić Anićijević, Dragana D.
AU  - Jugović, Dragana
AU  - Anićijević, Vladan J.
AU  - Veselinović, Ljiljana
AU  - Mitrić, Miodrag
AU  - Uskoković, Dragan
PY  - 2019
UR  - http://www.sciencedirect.com/science/article/pii/S1293255818308331
UR  - http://dais.sanu.ac.rs/123456789/4552
AB  - Li2FeSiO4 material, which was prepared by a solid state method, crystallized as monoclinic P21/n polymorph. X-ray diffraction analysis with Rietveld structural refinement indicates specific occupation of Li2 crystallographic site by Fe2+ cation in the amount of 6 atom percents as a result of an antisite defect formation. The exclusive occupation of Li2 position, out of two crystallographic positions Li1 and Li2, by Fe2+ was discussed in relation to the differences that exist in the crystal environment of these positions and further investigated by DFT calculations. It was confirmed that Fe-Li2 substitution is energetically favorable compared to both Fe-Li1 substitution and the pristine crystal. In addition, changes of lattice geometry upon antisite defect formation were analyzed, and the obtained result is discussed in light of various factors (electronic, geometrical and enthropic) that contribute to the overall stability of the system.
PB  - Elsevier
T2  - Solid State Sciences
T1  - On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study
SP  - 81
EP  - 86
VL  - 87
DO  - 10.1016/j.solidstatesciences.2018.11.008
ER  - 
@article{
author = "Milović, Miloš and Vasić Anićijević, Dragana D. and Jugović, Dragana and Anićijević, Vladan J. and Veselinović, Ljiljana and Mitrić, Miodrag and Uskoković, Dragan",
year = "2019",
url = "http://www.sciencedirect.com/science/article/pii/S1293255818308331, http://dais.sanu.ac.rs/123456789/4552",
abstract = "Li2FeSiO4 material, which was prepared by a solid state method, crystallized as monoclinic P21/n polymorph. X-ray diffraction analysis with Rietveld structural refinement indicates specific occupation of Li2 crystallographic site by Fe2+ cation in the amount of 6 atom percents as a result of an antisite defect formation. The exclusive occupation of Li2 position, out of two crystallographic positions Li1 and Li2, by Fe2+ was discussed in relation to the differences that exist in the crystal environment of these positions and further investigated by DFT calculations. It was confirmed that Fe-Li2 substitution is energetically favorable compared to both Fe-Li1 substitution and the pristine crystal. In addition, changes of lattice geometry upon antisite defect formation were analyzed, and the obtained result is discussed in light of various factors (electronic, geometrical and enthropic) that contribute to the overall stability of the system.",
publisher = "Elsevier",
journal = "Solid State Sciences",
title = "On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study",
pages = "81-86",
volume = "87",
doi = "10.1016/j.solidstatesciences.2018.11.008"
}
1

Supplementary information for the article: Milović, M.D., Vasić Anićijević, D.D., Jugović, D., Anićijević, V.J., Veselinović, L., Mitrić, M., Uskoković, D., 2019. On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study. Solid State Sciences 87, 81–86. https://doi.org/10.1016/j.solidstatesciences.2018.11.008

Milović, Miloš; Vasić Anićijević, Dragana D.; Jugović, Dragana; Anićijević, Vladan J.; Veselinović, Ljiljana; Mitrić, Miodrag; Uskoković, Dragan

(2019)

@misc{
author = "Milović, Miloš and Vasić Anićijević, Dragana D. and Jugović, Dragana and Anićijević, Vladan J. and Veselinović, Ljiljana and Mitrić, Miodrag and Uskoković, Dragan",
year = "2019",
url = "http://www.sciencedirect.com/science/article/pii/S1293255818308331, http://dais.sanu.ac.rs/123456789/5971",
journal = "Solid State Sciences",
title = "Supplementary information for the article: Milović, M.D., Vasić Anićijević, D.D., Jugović, D., Anićijević, V.J., Veselinović, L., Mitrić, M., Uskoković, D., 2019. On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study. Solid State Sciences 87, 81–86. https://doi.org/10.1016/j.solidstatesciences.2018.11.008"
}

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

Vasić Anićijević, Dragana D.; Anićijević, Vladan J.; Milović, Miloš

(Belgrade : Institute of Technical Sciences of SASA, 2018)

TY  - CONF
AU  - Vasić Anićijević, Dragana D.
AU  - Anićijević, Vladan J.
AU  - Milović, Miloš
PY  - 2018
UR  - http://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
ER  - 
@conference{
author = "Vasić Anićijević, Dragana D. and Anićijević, Vladan J. and Milović, Miloš",
year = "2018",
url = "http://dais.sanu.ac.rs/123456789/4719",
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"
}