Born effective charges: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
Born effective charges | Born effective charges | ||
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.58.6224 | # https://journals.aps.org/prb/abstract/10.1103/PhysRevB.58.6224 | ||
Equation: | Equation: | ||
::<math> | ::<math> | ||
Z_{\kappa,\beta\alpha}=\Omega_0\ | Z_{\kappa,\beta\alpha} | ||
\ | =\Omega_0\frac{\partial P_{max,\beta}}{\partial \tau{E}_{\kappa\alpha}(\textbf{(q=0)}} | ||
=\Omega_0\frac{\partial F_{\kappa\alpha}}{\partial \mathcal{E}_\beta} | |||
\qquad | \qquad | ||
{i,j=x,y,z}. | {i,j=x,y,z}. | ||
</math> | </math> | ||
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.55.10355 | # https://journals.aps.org/prb/abstract/10.1103/PhysRevB.55.10355 | ||
Revision as of 15:11, 30 July 2024
Born effective charges
Equation:
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.