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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?

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

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