Correlation versus hybridization gap in CaMn$$$$_{2}$$$$Bi$$$$_{2}$$$$
Abstract
Abstract We study the interplay between electronic correlations and hybridization in the low-energy electronic structure of CaMn $$$$_2$$$$ Bi $$$$_2$$$$ , a candidate hybridization-gap semiconductor. By employing a DFT+ U approach we find both the antiferromagnetic Néel order and band gap in good agreement with the corresponding experimental values. Under hydrostatic pressure, we find a crossover from hybridization gap to charge-transfer insulting physics due to the delicate balance of hybridization and correlations. Increasing the pressure above $$$$P_c=4$$$$ GPa we find a simultaneous pressure-induced volume collapse, plane-to-chain, insulator to metal transition. Finally, we have also analyzed the topology in the antiferromagnetic CaMn $$$$_2$$$$ Bi $$$$_2$$$$ for all pressures studied.
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1984157
- Resource Type:
- Published Article
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Name: Scientific Reports Journal Volume: 13 Journal Issue: 1; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United Kingdom
- Language:
- English
Citation Formats
Lane, Christopher, Piva, M. M., Rosa, P. F. S., and Zhu, Jian-Xin. Correlation versus hybridization gap in CaMn$$_{2}$$Bi$$_{2}$$. United Kingdom: N. p., 2023.
Web. doi:10.1038/s41598-023-35812-2.
Lane, Christopher, Piva, M. M., Rosa, P. F. S., & Zhu, Jian-Xin. Correlation versus hybridization gap in CaMn$$_{2}$$Bi$$_{2}$$. United Kingdom. https://doi.org/10.1038/s41598-023-35812-2
Lane, Christopher, Piva, M. M., Rosa, P. F. S., and Zhu, Jian-Xin. Wed .
"Correlation versus hybridization gap in CaMn$$_{2}$$Bi$$_{2}$$". United Kingdom. https://doi.org/10.1038/s41598-023-35812-2.
@article{osti_1984157,
title = {Correlation versus hybridization gap in CaMn$$_{2}$$Bi$$_{2}$$},
author = {Lane, Christopher and Piva, M. M. and Rosa, P. F. S. and Zhu, Jian-Xin},
abstractNote = {Abstract We study the interplay between electronic correlations and hybridization in the low-energy electronic structure of CaMn $$_2$$ 2 Bi $$_2$$ 2 , a candidate hybridization-gap semiconductor. By employing a DFT+ U approach we find both the antiferromagnetic Néel order and band gap in good agreement with the corresponding experimental values. Under hydrostatic pressure, we find a crossover from hybridization gap to charge-transfer insulting physics due to the delicate balance of hybridization and correlations. Increasing the pressure above $$P_c=4$$ P c = 4 GPa we find a simultaneous pressure-induced volume collapse, plane-to-chain, insulator to metal transition. Finally, we have also analyzed the topology in the antiferromagnetic CaMn $$_2$$ 2 Bi $$_2$$ 2 for all pressures studied.},
doi = {10.1038/s41598-023-35812-2},
journal = {Scientific Reports},
number = 1,
volume = 13,
place = {United Kingdom},
year = {Wed Jun 07 00:00:00 EDT 2023},
month = {Wed Jun 07 00:00:00 EDT 2023}
}
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