Effect of Fe Concentration on Fe-Doped Anatase TiO<sub><b>2</b></sub> from GGA + <i>U</i> Calculations

<table>Relationship between the effective Hubbard parameter (<svg height="15.4" id="M61" style="vertical-align:-3.39064pt" version="1.1" viewbox="0 0 25.975 15.4" width="25.975" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
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l11 57q28 149 28 193q0 28 -19 38t-79 12l6 28h247z" id="x1D448"></path></g>
<g transform="matrix(.012,-0,0,-.012,13.038,15.187)"><path d="M380 106l15 -22q-42 -52 -87 -74t-76 -22q-89 0 -142 62t-53 151q0 103 66 175q67 73 146 73h1q61 0 105.5 -46.5t44.5 -105.5q0 -16 -4.5 -22.5t-18.5 -9.5q-54 -10 -262 -17q1 -95 46 -143.5t104 -48.5q61 0 115 50zM225 412q-35 0 -64.5 -32.5t-40.5 -90.5q83 0 170 3
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</svg>) and the band gap (<svg height="18.362499" id="M62" style="vertical-align:-5.76984pt" version="1.1" viewbox="0 0 18.262501 18.362499" width="18.262501" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.113)"><use xlink:href="#x1D438"></use></g>
<g transform="matrix(.012,-0,0,-.012,10.8,15.188)"><use xlink:href="#x1D454"></use></g>
</svg>) for anatase <svg height="15.675" id="M63" style="vertical-align:-3.276pt" version="1.1" viewbox="0 0 32.512501 15.675" width="32.512501" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.537)"><use xlink:href="#x54"></use></g><g transform="matrix(.017,-0,0,-.017,8.868,11.537)"><use xlink:href="#x69"></use></g><g transform="matrix(.017,-0,0,-.017,13.424,11.537)"><use xlink:href="#x4F"></use></g>
<g transform="matrix(.012,-0,0,-.012,26.125,15.613)"><use xlink:href="#x32"></use></g>
</svg> and <svg height="15.65" id="M64" style="vertical-align:-3.39066pt" version="1.1" viewbox="0 0 41.387501 15.65" width="41.387501" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.362)"><path d="M493 503l-29 -4q-13 56 -28 80q-13 22 -35.5 29.5t-78.5 7.5h-76q-22 0 -27.5 -5t-5.5 -27v-238h103q66 0 82.5 12t25.5 62h29v-193h-29q-9 54 -25.5 67t-82.5 13h-103v-181q0 -64 15 -78.5t84 -19.5v-28h-272v28q61 5 74.5 19.5t13.5 78.5v399q0 64 -13 78t-72 19v28
h440q1 -40 10 -147z" id="x46"></path></g><g transform="matrix(.017,-0,0,-.017,8.732,11.362)"><use xlink:href="#x65"></use></g>
<g transform="matrix(.012,-0,0,-.012,15.95,15.45)"><use xlink:href="#x32"></use></g>
<g transform="matrix(.017,-0,0,-.017,22.287,11.362)"><use xlink:href="#x4F"></use></g>
<g transform="matrix(.012,-0,0,-.012,34.988,15.45)"><path d="M285 378v-2q65 -13 102 -54.5t37 -97.5q0 -57 -30.5 -104.5t-74 -75t-85.5 -42t-72 -14.5q-31 0 -59.5 11t-40.5 23q-19 18 -16 36q1 16 23 33q13 10 24 0q58 -51 124 -51q55 0 88 40t33 112q0 64 -39 96.5t-88 32.5q-29 0 -64 -11l-6 29q77 25 118 57.5t41 84.5
q0 45 -26.5 69.5t-68.5 24.5q-67 0 -120 -79l-20 20l43 63q51 56 127 56h1q66 0 107 -37t41 -95q0 -42 -31 -71q-22 -23 -68 -54z" id="x33"></path></g>
</svg>.</table>

International Journal of Photoenergy

fig2

Figure 2

Figure 2: Effect of Fe Concentration on Fe-Doped Anatase TiO<sub><b>2</b></sub> from GGA + <i>U</i> Calculations 

International Journal of Photoenergy

Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations

Figure 2

Effect of Fe Concentration on Fe-Doped Anatase TiO₂ from GGA + U Calculations