Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 USA.
Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, NM 87545 USA.
Sci Rep. 2023 Jun 7;13(1):9271. doi: 10.1038/s41598-023-35812-2.
We study the interplay between electronic correlations and hybridization in the low-energy electronic structure of CaMn[Formula: see text]Bi[Formula: see text], 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 [Formula: see text] 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[Formula: see text]Bi[Formula: see text] for all pressures studied.
我们研究了电子相关和杂化在 CaMn[Formula: see text]Bi[Formula: see text]低能电子结构中的相互作用,CaMn[Formula: see text]Bi[Formula: see text]是一种候选的杂化能隙半导体。通过采用 DFT+U 方法,我们发现反铁磁 Neel 序和带隙与相应的实验值非常吻合。在静水压力下,由于杂化和相关作用的微妙平衡,我们发现从杂化能隙到电荷转移绝缘物理的交叉。当压力增加到超过 [Formula: see text] GPa 时,我们发现同时发生的压力诱导的体积收缩、平面到链状、绝缘到金属的转变。最后,我们还分析了在所有研究压力下的反铁磁 CaMn[Formula: see text]Bi[Formula: see text]中的拓扑结构。