Born effective charges: Difference between revisions
(Created page with "Born effective charges https://journals.aps.org/prb/abstract/10.1103/PhysRevB.58.6224 Equation: ::<math> Z_{\kappa,\beta\alpha}=\Omega_0 \epsilon^\infty_{ij}=\delta_{ij}+ \frac{4\pi}{\epsilon_0}\frac{\partial P_i}{\partial \mathcal{E}_j} \qquad {i,j=x,y,z}. </math> 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...") |
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::<math> | ::<math> | ||
Z_{\kappa,\beta\alpha}=\Omega_0 | Z_{\kappa,\beta\alpha}=\Omega_0\delta_{ij}+ | ||
\frac{4\pi}{\epsilon_0}\frac{\partial P_i}{\partial \mathcal{E}_j} | \frac{4\pi}{\epsilon_0}\frac{\partial P_i}{\partial \mathcal{E}_j} | ||
\qquad | \qquad | ||
Revision as of 15:08, 30 July 2024
Born effective charges
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.58.6224
Equation:
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.