TiO2electronic band structureFP-LAPWROOM-TEMPERATURE FERROMAGNETISMPHOTOEMISSIONFirst-principles calculations using the full-potential linearized augmented plane-wave method have been performed to investigate the electronic structure of V-doped TiO 2 in the anatase modification. In calculations with local ...
Electronic Structure of Anatase TiO2 oxide. J. Appl. Phys. 75(6): 2945Gȴ2951 CrossRef Sekiyama A., Suga S., Fujikawa M., Imada S., Iwasaki T., Matsuda K., Matsushita T., Kaznacheyev K.V., Fujimori A., Kuwahara H. and Tokura Y., (1999). Electronic states of charge-...
锐钛矿型TiO2电子结构In order to investigate the effect of N-doping on the electronic structure of anatase TiO2,and discover the mechanism of band gap narrowing after N-doping, we have carried out first-principles calculations based on density-functional theory(DFT) for anatase TiO2 system. ...
Crystal structures and electronic structures of hafnium doping anatase TiO2 were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on the density functional theory within the generalized gradient approximation. The calculated results show that the lattice parameters a ...
Electronic structure of anatase was investigated using polarization-dependent ARPES.Energy–momentum dispersion curves along the [001] direction are mapped... M Emori,A Sakino,K Ozawa,... - 《Solid State Communications》 被引量: 0发表: 2014年 Tunable polaronic conduction in anatase TiO2 Oxygen vac...
data.Electronic structure analysis revealed that α-PbO2-type TiO2 was an indirect wide-band semiconductor with a band gap of 2.47 eV,lager than the anatase TiO2 band gap,which may be caused by lower crystal symmetry,the average longer Ti—O band lengthand the weaker extent of mixing of ...
Electronic and optical properties of anatase and rutile TiO2:Nb锐钛矿相和金红石相TiO2:Nb的光电性能研究 First-principles calculations based on the density functional theory are used to study the crystal structure, electronic and optical properties of Nb doped... Zhang RuiShuo,Liu Yong,Teng Fan,.....
Using the ultrasoft pseudopotential plane wave method, we present a systematic theoretical study of six low-index stoichiometric anatase TiOsurfaces, including (101), (100), (001), (103), (103)and (110) surfaces. We paid particular attention to their surface properties and electronic structure,...
We present ab initio electronic structure calculations of Ru-doped TiO2 using a supercell geometry. Our results show three Ru-induced defect states occurring within the fundamental TiO2 band gap with a center of mass ∼1 eV above the O 2p manifold in agreement with absorption and photoelectrochem...
First-principle studies of the magnetism and optical properties of (Sc, Y)-codoped anatase TiO2 (101) surface We calculated the electronic structure, magnetism and optical properties of the Sc-doped, Y-doped, and (Sc, Y)-codoped anatase TiO2 (101) surface using a p... XYW Li - 《Phys...