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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MDPI AG
2025-04-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/15/5/414 |
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| author | Banhi Chatterjee Denis Golež Jernej Mravlje |
| author_facet | Banhi Chatterjee Denis Golež Jernej Mravlje |
| author_sort | Banhi Chatterjee |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-1fc63b5e5e3e4ad4b344ddc6b36a11cf |
| institution | OA Journals |
| issn | 2073-4352 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj-art-1fc63b5e5e3e4ad4b344ddc6b36a11cf2025-08-20T01:56:31ZengMDPI AGCrystals2073-43522025-04-0115541410.3390/cryst15050414Delicate Competition Between Different Excitonic Orderings in Ta<sub>2</sub>NiSe<sub>5</sub>Banhi Chatterjee0Denis Golež1Jernej Mravlje2Fakultät für Physik, Universität Duisburg-Essen, Loatharstrasse 1, 47057 Duisburg, GermanyJožef Stefan Institute, Jamova 39, 1000 Ljubljana, SloveniaJožef Stefan Institute, Jamova 39, 1000 Ljubljana, SloveniaWe 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.https://www.mdpi.com/2073-4352/15/5/414layered semiconductors2D materialsexcitonic fluctuations and structural instabilitieselectron correlationsDFT calculations and mean-field theory |
| spellingShingle | Banhi Chatterjee Denis Golež Jernej Mravlje Delicate Competition Between Different Excitonic Orderings in Ta<sub>2</sub>NiSe<sub>5</sub> Crystals layered semiconductors 2D materials excitonic fluctuations and structural instabilities electron correlations DFT calculations and mean-field theory |
| title | Delicate Competition Between Different Excitonic Orderings in Ta<sub>2</sub>NiSe<sub>5</sub> |
| title_full | Delicate Competition Between Different Excitonic Orderings in Ta<sub>2</sub>NiSe<sub>5</sub> |
| title_fullStr | Delicate Competition Between Different Excitonic Orderings in Ta<sub>2</sub>NiSe<sub>5</sub> |
| title_full_unstemmed | Delicate Competition Between Different Excitonic Orderings in Ta<sub>2</sub>NiSe<sub>5</sub> |
| title_short | Delicate Competition Between Different Excitonic Orderings in Ta<sub>2</sub>NiSe<sub>5</sub> |
| title_sort | delicate competition between different excitonic orderings in ta sub 2 sub nise sub 5 sub |
| topic | layered semiconductors 2D materials excitonic fluctuations and structural instabilities electron correlations DFT calculations and mean-field theory |
| url | https://www.mdpi.com/2073-4352/15/5/414 |
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