First-principles calculations of electronic,elastic and thermodynamic properties of anatase-TiO2 crystal
We investigated the electronic structure,elastic,and thermodynamic properties of anatase-TiO2 using density functional theory(DFT)calculations.The calculated band structure shows that anatase-TiO2 is a semiconductor with an indirect band gap of 2.5 eV in the Δ direction(Γ→X).The results of elastic constants of anatase-TiO2 show that Born's conditions are satisfied,indicating that anatase-TiO2 structure is mechanically stable.The results of phonon dispersion spectra of anatase-TiO2 show that no imaginary frequency occurs at any wave vectors,indicating that anatase-TiO2 structure is thermodynamically stable.
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