Structural and electronic properties of the spinel Li<sub>4</sub>Ti<sub>5</sub>O<sub>12</sub>
In this study, the structure and electronic properties of the spinel compound Li4Ti5O12 (LTO) are investigated both theoretical and experimental methods. The experimental studies of structural and electronic properties were performed by X-ray
diffraction and UV-visible spectroscopy. The first principles calculations allowed to establish the relationship between the structure and electronic properties. The spinel type structure of LTO is refined by the Rietveld analysis using the X-ray
diffraction (XRD). The band gap of LTO was determined to be 3.55 eV using the UV-visible absorption spectra. The Density
functional theory (DFT) augmented without and with the Hubbard U correction (GGA and GGA +U+J0) is used to elucidate the electronic structure of LTO. We have performed systematic studies of the first principles calculations based on the
GGA and GGA+U for the crystal structure and electronic properties of spinel LTO. We propose that a Hubbard U correction improves the DFT results.
Copyright (c) 2019 Sarantuya Lkhagvajav, Namsrai Tsogbadrakh, Enkhjargal Enkhbayar, Sevjidsuren Galsan, Pagvajav Altantsog
This work is licensed under a Creative Commons Attribution 4.0 International License.
Copyright on any research article in the Mongolian Journal of Chemistry is retained by the author(s).
The authors grant the Mongolian Journal of Chemistry a license to publish the article and identify itself as the original publisher.
Articles in the Mongolian Journal of Chemistry are Open Access articles published under a Creative Commons Attribution 4.0 International License CC BY.
This license permits use, distribution and reproduction in any medium, provided the original work is properly cited.