Formation energy
An evaluation of the energetically advantageous configuration of monolayer CrOBr under strain conditions is determined by the formation energy E\(_{form}\), defined as follows:
$$\begin{aligned} E_{form}= \frac{(E_{T} – n_{1}E_{Cr} – n_{2}E_{O} – n_{3}E_{Br})}{n_{1} + n_{2} + n_{3}} \end{aligned}$$
(6)
where, E\(_{T}\) represents the total energy of the strained CrOBr, and E\(_{Cr}\), E\(_{O}\), E\(_{Br}\) are the energy of Cr, O, and Br atoms in their bulk phase, respectively; n\(_{1}\), n\(_{2}\), and n\(_{3}\) refer to the atom numbers…
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