15 research outputs found
Mulliken bond population and bond length of spin Ti<sub>0.95833</sub>W<sub>0.04167</sub>O<sub>2</sub> and Ti<sub>0.9375</sub> W<sub>0.0625</sub>O<sub>2</sub>.
No full textMulliken bond population and bond length of spin Ti0.95833W0.04167O2 and Ti0.9375 W0.0625O2.</p
Band structure for pure and W-doped anatase TiO<sub>2</sub>.
No full text<p>(A) pure anatase TiO<sub>2</sub> unit cell, (B) Ti<sub>0.97917</sub>W<sub>0.02083</sub>O<sub>2</sub> supercell, (C) Ti<sub>0.96875</sub>W<sub>0.03125</sub>O<sub>2</sub> supercell, (D) Ti<sub>0.95833</sub>W<sub>0.04167</sub>O<sub>2</sub> supercell.</p
Optical absorption curves for pure and W-doped anatase TiO<sub>2</sub> under the condition of spin.
No full text<p>Optical absorption curves for pure and W-doped anatase TiO<sub>2</sub> under the condition of spin.</p
Optical absorption curves for pure and W-doped anatase TiO<sub>2</sub> under the condition of un-spin.
No full textOptical absorption curves for pure and W-doped anatase TiO2 under the condition of un-spin.</p
Lattice parameters, total energies, and formation energies of pure and W-doped anatase TiO<sub>2.</sub>
No full text<p>Lattice parameters, total energies, and formation energies of pure and W-doped anatase TiO<sub>2.</sub></p
Mulliken bond population and bond length of non-spin Ti<sub>0.95833</sub>W<sub>0.04167</sub>O<sub>2</sub> and Ti<sub>0.9375</sub> W<sub>0.0625</sub>O<sub>2</sub>.
No full text<p>Mulliken bond population and bond length of non-spin Ti<sub>0.95833</sub>W<sub>0.04167</sub>O<sub>2</sub> and Ti<sub>0.9375</sub> W<sub>0.0625</sub>O<sub>2</sub>.</p
PDOS for pure and W-doped anatase TiO<sub>2</sub>.
No full text<p>(A) pure anatase TiO<sub>2</sub> unit cell, (B) Ti<sub>0.97917</sub>W<sub>0.02083</sub>O<sub>2</sub> supercell, (C) Ti<sub>0.96875</sub>W<sub>0.03125</sub>O<sub>2</sub> supercell.</p
Density of states for pure and W-doped anatase TiO<sub>2</sub> under the condition of spin.
No full text<p>(A) Total density of state for pure anatase TiO<sub>2</sub> unit cell, (B) Total density of state for Ti<sub>0.95833</sub>W<sub>0.04167</sub>O<sub>2</sub> supercell, (C) Partial density of state for Ti<sub>0.95833</sub>W<sub>0.04167</sub>O<sub>2</sub> supercell.</p
Theoretical models.
No full text<p>(A) pure anatase TiO<sub>2</sub> unit cell, (B) Ti<sub>0.97917</sub>W<sub>0.02083</sub>O<sub>2</sub> supercell, (C) Ti<sub>0.96875</sub>W<sub>0.03125</sub>O<sub>2</sub> supercell, (D) Ti<sub>0.95833</sub>W<sub>0.04167</sub>O<sub>2</sub> supercell, (F) Ti<sub>0.9375</sub>W<sub>0.0625</sub>O<sub>2</sub> supercell.</p
Difference charge density charts of (001) plane of the non-spin and spin for W-doped anatase TiO2.
No full text<p>(A) non-spin Ti<sub>0.95833</sub>W<sub>0.04167</sub>O<sub>2</sub> supercell, (B) non-spin Ti<sub>0.9375</sub>W<sub>0.0625</sub>O<sub>2</sub> supercell, (C) spin Ti<sub>0.95833</sub>W<sub>0.04167</sub>O<sub>2</sub> supercell, (D) spin Ti<sub>0.9375</sub>W<sub>0.0625</sub>O<sub>2</sub> supercell.</p
