Correlation versus hybridization gap in CaMn2Bi2

Author(s)

Lane, Christopher ; Piva, M. M. ; Rosa, P. F. S. ; Zhu, Jian-Xin

• Document type: Journal article
• Source: SCIENTIFIC REPORTS; v. 13, n. 1, p. 8-pg., 2023-06-07.

Abstract

We study the interplay between electronic correlations and hybridization in the low-energy electronic structure of CaMn2Bi2, a candidate hybridization-gap semiconductor. By employing a DFT+U approach we find both the antiferromagnetic Neel 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 CaMn2Bi2 for all pressures studied. (AU)

• FAPESP's process: 17/25269-3 - High pressure studies in SrFe2As2, CaMn2Bi2 and CeAuBi2 compounds
• Grantee: Mário Moda Piva
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate (Direct)
• FAPESP's process: 17/10581-1 - Emergent phenomena in reduced dimension systems
• Grantee: Pascoal Jose Giglio Pagliuso
• Support Opportunities: Special Projects
• FAPESP's process: 15/15665-3 - Studies of orbital differentiation effects in the magnetic and superconducting properties of FeAs based compounds
• Grantee: Mário Moda Piva
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)