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We present a state-of-the-art density functional theory (DFT) study whichmodels crucial features of the partially disordered orbital order stacking inthe prototypical layered transition metal dichalcogenide 1T-TaS2 . Our resultsnot only show that DFT models with realistic assumptions about the orbitalorder perpendicular to the layers yield band structures which agree remarkablywell with experiments. They also demonstrate that DFT correctly predicts theformation of an excitation pseudo-gap which is commonly attributed toMott-Hubbard type electron-electron correlations. These results highlight theimportance of interlayer interactions in layered transition metaldichalcogenides and serve as an intriguing example of how disorder within anelectronic crystal can give rise to pseudo-gap features.

Disrupted orbital order and the pseudo-gap in layered 1T-TaS$_2$