Correlation versus hybridization gap in CaMn[Formula: see text]Bi[Formula: see text].

Tytuł:: Correlation versus hybridization gap in CaMn[Formula: see text]Bi[Formula: see text].
Autorzy:: Lane C; Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 USA.; Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, NM 87545 USA.
Piva MM; Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Str. 40, 01187 Dresden, Germany.; Institudo de Física 'Gleb Wataghin', UNICAMP, Campinas, SP 13083-859 Brazil.
Rosa PFS; Division of Materials Physics and Application, Los Alamos National Laboratory, Los Alamos, NM 87545 USA.
Zhu JX; Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 USA.; Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, NM 87545 USA.
Źródło:: Scientific reports [Sci Rep] 2023 Jun 07; Vol. 13 (1), pp. 9271. Date of Electronic Publication: 2023 Jun 07.
Typ publikacji:: Journal Article
Język:: English
Imprint Name(s):: Original Publication: London : Nature Publishing Group, copyright 2011-
References:: Acta Crystallogr A. 2006 Mar;62(Pt 2):115-28. (PMID: 16489249)
J Chem Phys. 2016 Apr 14;144(14):144106. (PMID: 27083707)
J Am Chem Soc. 2008 Mar 19;130(11):3296-7. (PMID: 18293989)
Proc Natl Acad Sci U S A. 2020 Jan 7;117(1):68-72. (PMID: 31843896)
Sci Rep. 2016 Feb 23;6:21821. (PMID: 26902857)
Phys Rev B Condens Matter. 1996 Oct 15;54(16):11169-11186. (PMID: 9984901)
Nature. 2019 Feb;566(7745):480-485. (PMID: 30814710)
Phys Rev B Condens Matter. 1990 Oct 1;42(10):6842-6845. (PMID: 9994801)
Phys Rev E. 2017 Aug;96(2-1):023310. (PMID: 28950561)
Phys Rev Lett. 1996 Oct 28;77(18):3865-3868. (PMID: 10062328)
Nat Commun. 2019 Apr 10;10(1):1658. (PMID: 30971698)
Inorg Chem. 2019 Jul 15;58(14):8933-8937. (PMID: 31265263)
Nature. 2017 Jul 19;547(7663):298-305. (PMID: 28726818)
Phys Rev Lett. 2015 Mar 20;114(11):117001. (PMID: 25839302)
Nat Commun. 2017 Oct 31;8(1):1198. (PMID: 29084963)
Nature. 2019 Feb;566(7745):475-479. (PMID: 30814713)
Nature. 2020 Mar;579(7797):51-55. (PMID: 32132691)
Nature. 2012 Feb 22;483(7387):67-9. (PMID: 22367543)
Phys Rev B Condens Matter. 1993 Nov 1;48(17):13115-13118. (PMID: 10007687)
Proc Natl Acad Sci U S A. 2012 Jul 3;109(27):E1815-9. (PMID: 22647607)
Entry Date(s):: Date Created: 20230607 Date Completed: 20230608 Latest Revision: 20231229
Update Code:: 20231229
PubMed Central ID:: PMC10247774
DOI:: 10.1038/s41598-023-35812-2
PMID:: 37286629
: Czasopismo naukowe

Pełny tekst

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.
(© 2023. The Author(s).)

Zaloguj się, aby uzyskać dostęp do pełnego tekstu.

Informacja