Structural and electronic properties of the spinel Li4Ti5O12

Mongolian Journal of Chemistry

卷:20

Namsrai Tsogbadrakh¹  Enkhjargal Enkhbayar²  Sevjidsuren Galsan²  Sarantuya Lkhagvajav²  Pagvajav Altantsog² 

[1] Department of Physics, National University of Mongolia, Ulaanbaatar 14201, Mongolia;

[2] Institute of Physics and Technology, Mongolian Academy of Sciences, Ulaanbaatar 13330, Mongolia;

关键词: spinel;    li₄ti₅o₁₂;    dft;    gga u;    x-ray diffraction;    uv-visible;   

DOI  :  10.5564/mjc.v20i46.1236

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown