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Having established the importance of the structural instability in the determination of the insulating groundstate of TNSe, in this section we discuss possible origins of the structural instability. On general grounds, the structural instability is the result of the complex interplay between the electronic and the lattice degrees … See more TNSe is a layered material bound by van-der Waals forces. It consists of parallel Tantalum and Nickel chains and is thus referred to as a quasi … See more While DFT calculations generally provide a good starting point for discussing material properties, they often lack quantitative agreement with experimental results. It is known that one needs to add many-body corrections to obtain … See more In this section, we present a complete and systematic DFT study of both TNSe and TNS using standard and more accurate functionals. While we … See more The interpretation of an excitonic insulator as a phase consisting of an excitonic condensate entails that an increase of temperature above a … See more
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