Supplemental data for the letter "The origin of ferroelectric domain wall alignment with surface trenches in ultrathin films"

1) EnergyDifferenceTrenches.xml \(\rightarrow\) Total energy/energy difference data used used for Table I in the main text. Some further analysis of the different terms in the Kohn-Sham total energy is also included. 2) example_input \(\rightarrow\) all of the files needed to run a structural relaxation with CONQUEST. We take the example of the \(d = 1, \parallel ^{\text{centroid}}\) + AFD film used in the main text. This folder includes: 1DeepCentroid_doubled.in \(\rightarrow\)fractional coordinates for the initial structure for the relaxation. Conquest_input \(\rightarrow\) a commented CONQUEST input file. O.ion, Pb.ion and Ti.ion \(\rightarrow\) The SZP basis sets and pseudopotentials used in the main text.

Visit https://conquest.readthedocs.io for full information on how to run the CONQUEST code.

Related Organizations

University College London
United Kingdom

Keywords

Ferroelectrics, FOS: Nanotechnology, Density functional theory, Nanotechnology, Domain wall, Nanocircuits

Impact byBIP!

	selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	1
	popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.	Average
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average