Born effective charges: Difference between revisions

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=\Omega_0\frac{\partial F_{\kappa\alpha}}{\partial \mathcal{E}_\beta}
=\Omega_0\frac{\partial F_{\kappa\alpha}}{\partial \mathcal{E}_\beta}
\qquad
\qquad
{i,j=x,y,z}.
{\alpha\beta=x,y,z,}.
</math>
</math>



Revision as of 15:14, 30 July 2024

Born effective charges

  1. https://journals.aps.org/prb/abstract/10.1103/PhysRevB.58.6224

Equation:

  1. https://journals.aps.org/prb/abstract/10.1103/PhysRevB.55.10355


Introduction

Insert something from paper/ thesis then edit


MIND THAT VASP outputs it oddly?

Calculating

Taken from Dielctric properties: There are two approaches to compute Born effective charges implemented in VASP: one is done by applying finite electric fields along the three cartesian directions and computing the forces on the atoms which are activated using LCALCEPS or by computing the derivating of the wavefunction with respect to an electric field using density functional perturbation theory (DFPT) using LEPSILON.

Note: This is different in py4vasp.



References