Oxygen Dependence of Formation, Electronic State Transition, and Spin Polarization for Anatase TiO2: A Comprehensive Study

<table class="table-group" id="tab2"><tr><td><table class="table"><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr class="thead"><td class="align_left">O content/%</td><td class="align_center">Et/eV</td><td class="align_center">Ef/eV</td><td class="align_center">Ed/eV</td><td class="align_center">Magnetism</td></tr><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr><td class="align_left">0</td><td class="align_center">−39642.2764</td><td class="align_center">−7.5122</td><td class="align_center">—</td><td class="align_center">PM</td></tr><tr><td class="align_left">3.125</td><td class="align_center">−39203.8242</td><td class="align_center">−7.4788</td><td class="align_center">10.6721</td><td class="align_center">AFM</td></tr><tr><td class="align_left">6.25</td><td class="align_center">−38765.2953</td><td class="align_center">−7.1619</td><td class="align_center">10.7105</td><td class="align_center">AFM</td></tr><tr><td class="align_left">12.5</td><td class="align_center">−37887.9081</td><td class="align_center">−6.8003</td><td class="align_center">10.8121</td><td class="align_center">AFM</td></tr><tr class="table-tr"><td colspan="5"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Normalized total energy Et, formation enthalpy Ef, oxygen defect formation energy Ed, and magnetism for anatase TiO2.</div>

Advances in Condensed Matter Physics

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Table 2

Table 2: Oxygen Dependence of Formation, Electronic State Transition, and Spin Polarization for Anatase TiO2: A Comprehensive Study