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kavanase authored Jan 3, 2024
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Expand Up @@ -39,9 +39,9 @@ The electronic band structure is an important property for
understanding and designing solid crystalline materials in many fields
such as photovoltaic, catalytic, thermoelectric and transparent-conducting
materials. Obtaining the band structure for an ideal crystal through first-principles
density functional theory (DFT) calculations is a well-established routine operation[@Ganose_2018].
density functional theory (DFT) calculations is a well-established routine operation [@Ganose_2018].
However, the materials of interest are often complex and the simulation cells may contain multiple primitive
cells of the archetypal structure when, for example, modelling disordered or defective materials[@Kim_2020].
cells of the archetypal structure when, for example, modelling disordered or defective materials [@Kim_2020].
Repeating the unit cell in real space results in folded band structures, as illustrated in \autoref{fig:figure1}, complicating its interpretation and analysis.
Band structure unfolding maps the electronic structure from supercell calculations back to the reciprocal lattice of the primitive cell,
thereby enabling researchers to understand structure-property relationships and compare the effect of various crystal imperfections on an equal footing.
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