Update paper reference

paper/paper.bib

@@ -256,3 +256,19 @@ @article{kavanagh_frenkel_2022
   doi = {10.1021/acs.jpclett.2c02436},
   urldate = {2023-01-03},
 }
+
+@article{liga_mixed-cation_2023,
+	title = {Mixed-{Cation} {Vacancy}-{Ordered} {Perovskites} ({Cs$_2$Ti$_{1–x}$Sn$_x$X$_6$}; {X} = {I} or {Br}): {Low}-{Temperature} {Miscibility}, {Additivity}, and {Tunable} {Stability}},
+	issn = {1932-7447},
+	shorttitle = {Mixed-{Cation} {Vacancy}-{Ordered} {Perovskites} ({Cs$_2$Ti$_{1–x}$Sn$_x$X$_6$}; {X} = {I} or {Br})},
+	url = {https://doi.org/10.1021/acs.jpcc.3c05204},
+	doi = {10.1021/acs.jpcc.3c05204},
+	abstract = {Lead toxicity and poor stability under operating conditions are major drawbacks that impede the widespread commercialization of metal–halide perovskite solar cells. Ti(IV) has been considered as an alternative species to replace Pb(II) because it is relatively nontoxic and abundant and its perovskite-like compounds have demonstrated promising performance when applied in solar cells (η {\textgreater} 3\%), photocatalysts, and nonlinear optical applications. Yet, Ti(IV) perovskites show instability in air, hindering their use. On the other hand, Sn(IV) has a similar cationic radius to Ti(IV), adopting the same vacancy-ordered double perovskite (VODP) structure and showing good stability in ambient conditions. We report here a combined experimental and computational study on mixed titanium–tin bromide and iodide VODPs, motivated by the hypothesis that these mixtures may show a stability higher than that of the pure titanium compositions. Thermodynamic analysis shows that the cations are highly miscible in these vacancy-ordered structures. Experimentally, we synthesized mixed titanium–tin VODPs as nanocrystals across the entire mixing range x (Cs2Ti1–xSnxX6; X = I or Br), using a colloidal synthetic approach. Analysis of the experimental and computed absorption spectra reveals weak hybridization and interactions between Sn and Ti octahedra with the alloy absorption being essentially a linear combination of the pure Sn and Ti compositions. These compounds are stabilized at high percentages of Sn (x of ∼60\%), as expected, with bromide compositions demonstrating greater stability compared to the iodides. Overall, we find that these materials behave akin to molecular aggregates, with the thermodynamic and optoelectronic properties governed by the intraoctahedral interactions.},
+	urldate = {2023-10-23},
+	journal = {The Journal of Physical Chemistry C},
+	author = {Liga, Shanti M. and Kavanagh, Seán R. and Walsh, Aron and Scanlon, David O. and Konstantatos, Gerasimos},
+	month = oct,
+	year = {2023},
+	note = {Publisher: American Chemical Society},
+	file = {ACS Full Text Snapshot:/Users/kavanase/Zotero/storage/RLFR4VF8/acs.jpcc.html:text/html},
+}

paper/paper.md

@@ -53,7 +53,7 @@ There are existing packages that provide band structure unfolding capabilities,
 [@bandup], and `VaspBandUnfolding` [@vaspbandunfolding].
 `easyunfold` is written in Python with a focus on user-friendliness, data provenance, reproducibility, and publication-quality figure generation.
 An example output of the effective band structure produced is shown in \autoref{fig:figure2} for a $2\times2\times2$ $\mathrm{MgO}$ supercell containing a neutral oxygen vacancy.
-\autoref{fig:figure3} shows the orbital-projected effective band structure of a $\mathrm{Cs_2(Sn_{0.5},Ti_{0.5})Br_6}$ vacancy-ordered perovskite alloy [@kavanagh_frenkel_2022], in the Brillouin zone of the primitive $Fm\bar{3}m$ unit cell.
+\autoref{fig:figure3} shows the orbital-projected effective band structure of a $\mathrm{Cs_2(Sn_{0.5},Ti_{0.5})Br_6}$ vacancy-ordered perovskite alloy [@kavanagh_frenkel_2022; @liga_mixed-cation_2023], in the Brillouin zone of the primitive $Fm\bar{3}m$ unit cell.
 A key feature of `easyunfold` is to provide data serialization compliant with the FAIR principles [@wilkinson:2016].
 Both the input settings and calculated outputs are stored in a single JSON file.
 This enables the unfolded band structure to be re-plotted and further analysed without reprocessing the wave function data, which can be time-consuming and require large storage space.
@@ -81,7 +81,7 @@ band structure unfolding and help train new researchers.
 
 ![Atom-projected effective band structure of a $2\times2\times2$ MgO supercell showing a localised mid-gap state resulting from a neutral oxygen vacancy (using a relatively small supercell containing 63 atoms). \label{fig:figure2}](mgo_unfold_project.png){width=130mm}
 
-![Orbital-projected effective band structure of a disordered $\mathrm{Cs_2(Sn,Ti)Br_6}$ vacancy-ordered perovskite alloy [@kavanagh_frenkel_2022]. \label{fig:figure3}](Cs2SnTiBr6.png){width=130mm}
+![Orbital-projected effective band structure of a disordered $\mathrm{Cs_2(Sn,Ti)Br_6}$ vacancy-ordered perovskite alloy [@kavanagh_frenkel_2022; @liga_mixed-cation_2023]. \label{fig:figure3}](Cs2SnTiBr6.png){width=130mm}
 
 
 # Theory