Dear users,
I am interested in calculating the charged defect formation energy of substitutional metal dopant Sn doped in Ti site in TiO2 system with Ti vacancy using the formula mentioned below. 𝐸 𝑑𝑒𝑓 [𝑋 𝑞 ] = 𝐸 tot [𝑋 𝑞 ] − 𝐸 tot [bulk] - 𝑛 𝑖 (𝐸 𝑖 + 𝜇 𝑖 ) + 𝑞[𝐸 VBM (perfect) + 𝐸 𝐹 ] + Δ𝐸 corr . I am not sure which one should be the reference system (𝐸 tot [bulk]) in this case. Is it the pristine TiO2 structure *or* TiO2 with Ti vacancy. Also, in this case ni for Ti metal should 2, is that correct? Can someone clarify for me. regards K. Nithish Sriram Research Scholar Madurai Kamaraj University Madurai - 625 021
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