[QE-users] To calculate the formation energy of substitutional metal dopant in a system with metal vacancy - reg

[Nithish Sriram MKU-SCHOLAR]

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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