# Can we calculate bond enthalpies for each bond in a supercell of a disordered AB crystal using DFT?

Apart from using Bader charge analysis or energy of formation estimation, I wonder if there is a way to compute the bond energy of constituent bonds in a crystal using density functional theory.

Let's say I have a disordered $$AB$$ crystal. There could be multiple possible arrangements of $$A$$ and $$B$$ given the disorder, thereby resulting in many possible supercells. Is it possible to find the bond strength for each bond in one such supercell?

• Maybe looking at LOBSTER and COHP type analysis? – Tristan Maxson Dec 15 '20 at 15:58
• @TristanMaxson, checked their website, this is it! Thanks. – Hitanshu Sachania Dec 16 '20 at 12:02
• I would answer but I know almost nothing about it. Maybe you can self answer eventually – Tristan Maxson Dec 16 '20 at 13:46
• Hitanshu, are you at the stage where you might be able to write a self-answer? If not, what is the obstacle for you? – Nike Dattani Feb 28 at 5:13
• @NikeDattani, not yet. Will try soon. – Hitanshu Sachania Feb 28 at 18:14