Delicate Competition Between Different Excitonic Orderings in Ta<sub>2</sub>NiSe<sub>5</sub>

Delicate Competition Between Different Excitonic Orderings in Ta<sub>2</sub>NiSe<sub>5</sub>

We investigate the energetics of the quasi-one-dimensional layered compound <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>Ta</mi><mn>2</mn></msub><msub>...

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Bibliographic Details
Main Authors:	Banhi Chatterjee, Denis Golež, Jernej Mravlje
Format:	Article
Language:	English
Published:	MDPI AG 2025-04-01
Series:	Crystals
Subjects:	layered semiconductors 2D materials excitonic fluctuations and structural instabilities electron correlations DFT calculations and mean-field theory
Online Access:	https://www.mdpi.com/2073-4352/15/5/414
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Summary:	We investigate the energetics of the quasi-one-dimensional layered compound <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>Ta</mi><mn>2</mn></msub><msub><mi>NiSe</mi><mn>5</mn></msub></mrow></semantics></math></inline-formula> in the excitonic phase within the six-band model using Hartree–Fock calculations. We calculate energies of states with different kinds of excitonic order and show that they differ by less than meV and depend sensitively on precise values of interchain hopping matrix elements.
ISSN:	2073-4352