📓 Docs: update reference for Pockels paper

README.md

@@ -2,9 +2,9 @@
 
 AiiDA plugin that uses finite displacements and fields
 to compute phonon properties, dielectric, Born effective charges,
- Raman and non-linear optical susceptibility tensors,
-coming with lots of post-processing tools to compute infrared and
-Raman spectra in different settings.
+ Raman, non-linear optical susceptibility, and Pockels tensors,
+coming with lots of post-processing tools to compute infrared (absorption
+and reflectivity) and Raman spectra in different settings.
 
 |    | |
 |-----|----------------------------------------------------------------------------|
@@ -51,13 +51,18 @@ Commands:
 
 If you use this plugin for your research, please cite the following works:
 
-* L. Bastonero and N. Marzari, [*Automated all-functionals infrared and Raman spectra*](https://doi.org/10.1038/s41524-024-01236-3), npj Computational Materials **10**, 55 (2024)
+> Lorenzo Bastonero and Nicola Marzari, [*Automated all-functionals infrared and Raman spectra*](https://doi.org/10.1038/s41524-024-01236-3), npj Computational Materials **10**, 55 (2024)
 
-* S. P. Huber _et al._, [*AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance*](https://doi.org/10.1038/s41597-020-00638-4), Scientific Data **7**, 300 (2020)
+> Sebastiaan. P. Huber _et al._, [*AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance*](https://doi.org/10.1038/s41597-020-00638-4), Scientific Data **7**, 300 (2020)
 
-* M. Uhrin _et al._, [*Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows*](https://www.sciencedirect.com/science/article/pii/S0010465522001746), Computational Materials Science **187**, 110086 (2021)
+> Martin Uhrin _et al._, [*Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows*](https://www.sciencedirect.com/science/article/pii/S0927025620305772), Computational Materials Science **187**, 110086 (2021)
+
+Please, also cite the underlying **Quantum ESPRESSO** and **Phonopy** codes references.
+
+If you also calculate the Pockels tensors in a post-processing step, please also consider to cite:
+
+> Virginie de Mestral _el al._, [*Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate*](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.111.184306), Phys. Rev. B **111**, 184306 (2025)
 
-Please, also cite the underlying Quantum ESPRESSO and Phonopy codes references.
 
 ## License
 The `aiida-vibroscopy` plugin package is released under a special academic license.

docs/source/6_pockels.ipynb

@@ -14,6 +14,10 @@
     "\n",
     "For the demonstration, we will make use of AlAs, a non-centrosymmetric semiconductor material.\n",
     "\n",
+    "::: {note} \n",
+    "You can find more detailed information about the clamped Pockels tensor calculation, its implementation in `aiida-vibroscopy`, and a practical example on the tetragonal phase of barium titanate in our paper [de Mestral, V. et al. Phys. Rev. B **111**, 184306 (2025)](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.111.184306). \n",
+    ":::\n",
+    "\n",
     "Let's get started!"
    ]
   },
@@ -33,7 +37,7 @@
     "\n",
     "where indices $i$, $j$, and $k$ represent the polarizations (in a Cartesian basis) of the incoming optical field, the outgoing optical field, and the modulating electrical field, respectively.\n",
     "\n",
-    "The Pockels tensor is a function of electric field, atomic positions, and lattice strains. Vibroscopy computes the clamped contribution to $r_{ijk}$ only, thus neglecting the lattice strains contributions. This approximation is valid for electric field modulations that exceed lattice resonance frequencies. In such case, $r_{ijk}$ can be written as $r_{ijk}^{el} + r_{ijk}^{ion}$, i.e., a __high-frequency__ (electronic) and a __phonon contribution__ (ionic)\n",
+    "The Pockels tensor is a function of electric field, atomic positions, and lattice strains.  `aiida-vibroscopy` computes the clamped contribution to $r_{ijk}$ only, thus neglecting the lattice strains contributions. This approximation is valid for electric field modulations that exceed lattice resonance frequencies. In such case, $r_{ijk}$ can be written as $r_{ijk}^{el} + r_{ijk}^{ion}$, i.e., a __high-frequency__ (electronic) and a __phonon contribution__ (ionic)\n",
     "\n",
     "\\begin{equation}\n",
     "    r_{ijk}^{el} + r_{ijk}^{ion} \n",
@@ -61,7 +65,7 @@
     "with the Born effective charges $Z_{\\kappa, k \\beta}^*$ introduced in [the tutorial on dielectric tensor calculations](2_dielectric).\n",
     "\n",
     "::: {note}\n",
-    "The Pockels formalism was originally developed in the late 60s, however its implementation in Vibroscopy is based on the successive work of Veithen _et al._. See:\n",
+    "The Pockels formalism was originally developed in the late 60s, however its implementation in `aiida-vibroscopy` is based on the successive work of Veithen _et al._. See:\n",
     "\n",
     "- Johnston Jr, W.D., Phys. Rev. B, __1.8__, 3494 (__1970__)\n",
     "- Veithen, M., Xavier Gonze, and Ph Ghosez, Phys. Rev. B, __71.12__, 125107 (__2005__)\n",
@@ -453,13 +457,6 @@
     "In the literature, it is common to refer to Pockels coefficients using the Voigt notation, where the first two indices are contracted as follows: $11 \\rightarrow 1$, $22 \\rightarrow 2$, $33 \\rightarrow 3$, $23 = 32 \\rightarrow 4$, $31 = 13 \\rightarrow 5$, and $12 = 21 \\rightarrow 6$. For AlAs for instance, $r_{123} = r_{63}$, $r_{132} = r_{52}$, ...\n",
     ":::"
    ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "You will soon be able to find more detailed information about the clamped Pockels tensor calculation, its implementation in Vibroscopy, and a practical example on the tetragonal phase of barium titanate. We'll keep you updated about our paper release!"
-   ]
   }
  ],
  "metadata": {

docs/source/citeus.md

@@ -6,8 +6,12 @@ If you use this plugin for your research, please cite the following works:
 
 > Lorenzo Bastonero and Nicola Marzari, [*Automated all-functionals infrared and Raman spectra*](https://doi.org/10.1038/s41524-024-01236-3), npj Computational Materials **10**, 55 (2024)
 
-> Sebastiaan. P. _et al._, [*AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance*](https://doi.org/10.1038/s41597-020-00638-4), Scientific Data **7**, 300 (2020)
+> Sebastiaan. P. Huber _et al._, [*AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance*](https://doi.org/10.1038/s41597-020-00638-4), Scientific Data **7**, 300 (2020)
 
-> Martin Uhrin, Sebastiaan. P. Huber, Jusong Yu, Nicola Marzari, and Giovanni Pizzi, [*Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows*](https://www.sciencedirect.com/science/article/pii/S0010465522001746), Computational Materials Science **187**, 110086 (2021)
+> Martin Uhrin _et al._, [*Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows*](https://www.sciencedirect.com/science/article/pii/S0927025620305772), Computational Materials Science **187**, 110086 (2021)
 
-Please, also cite the underlying Quantum ESPRESSO and Phonopy codes references.
+Please, also cite the underlying **Quantum ESPRESSO** and **Phonopy** codes references.
+
+If you also calculate the Pockels tensors in a post-processing step, please also consider to cite:
+
+> Virginie de Mestral _el al._, [*Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate*](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.111.184306), Phys. Rev. B **111**, 184306 (2025)

docs/source/index.md

@@ -112,9 +112,13 @@ If you use this plugin for your research, please cite the following works:
 
 > Sebastiaan. P. Huber _et al._, [*AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance*](https://doi.org/10.1038/s41597-020-00638-4), Scientific Data **7**, 300 (2020)
 
-> Martin Uhrin, Sebastiaan. P. Huber, Jusong Yu, Nicola Marzari, and Giovanni Pizzi, [*Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows*](https://doi.org/10.1016/j.commatsci.2020.110086), Computational Materials Science **187**, 110086 (2021)
+> Martin Uhrin _et al._, [*Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows*](https://www.sciencedirect.com/science/article/pii/S0927025620305772), Computational Materials Science **187**, 110086 (2021)
 
-Please, also cite the underlying Quantum ESPRESSO and Phonopy codes references.
+Please, also cite the underlying **Quantum ESPRESSO** and **Phonopy** codes references.
+
+If you also calculate the Pockels tensors in a post-processing step, please also consider to cite:
+
+> Virginie de Mestral _el al._, [*Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate*](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.111.184306), Phys. Rev. B **111**, 184306 (2025)
 
 # Acknowledgements