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QuantumATK => General Questions and Answers => Topic started by: neerja on February 2, 2020, 09:59

Title: how to calculate formation energy for co-doped supercell
Post by: neerja on February 2, 2020, 09:59

hello everyone,
I want to calculate the formation energy for co doped supercell. I have made supercell of Tio2  and i want to doped it by substituting one V in place of Ti and one N atom in place of O atom. so i don't know how to get formation energy for it using quantum atk. i have gone through the tutorial on formation energy calculation for GaAs.  can i follow the same procedure for codoped supercell. because tutorial is given for single atom  substitution. or we need to calculate formation energy manually using following formula
 E(MN-S/TIO2)FORM = E(DOPED)-E(PURE)-µMn-µS+µTi+µO