A hybrid Monte Carlo study of bond-stretching electron-phonon interactions and charge order in BaBiO3

被引：7

作者：

Cohen-Stead, Benjamin ^{[1
,2
]}

Barros, Kipton ^{[3
,4
]}

Scalettar, Richard ^{[5
]}

Johnston, Steven ^{[1
,2
]}

机构：

[1] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA

[2] Univ Tennessee, Inst Adv Mat & Mfg, Knoxville, TN 37996 USA

[3] Los Alamos Natl Lab, Theoret Div, Los Alamos, NM 87545 USA

[4] Los Alamos Natl Lab, CNLS, Los Alamos, NM 87545 USA

[5] Univ Calif Davis, Dept Phys & Astron, Davis, CA 95616 USA

来源：

NPJ COMPUTATIONAL MATERIALS | 2023年 / 9卷 / 01期

关键词：

PHASE-DIAGRAM; SUPERCONDUCTIVITY; BA0.6K0.4BIO3;

D O I：

10.1038/s41524-023-00998-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The relationship between electron-phonon (e-ph) interactions and charge-density-wave (CDW) order in the bismuthate family of high-temperature superconductors remains unresolved. We address this question using nonperturbative hybrid Monte Carlo calculations for the parent compound BaBiO3. Our model includes the Bi 6s and O 2p(sigma) orbitals and coupling to the Bi-O bond-stretching branch of optical phonons via modulations of the Bi-O hopping integral. We simulate three-dimensional clusters of up to 4000 orbitals, with input model parameters taken from ab initio electronic structure calculations and a phonon energy PLANCK CONSTANT OVER TWO PI omega(0) = 60 meV. Our results demonstrate that the coupling to the bond-stretching modes is sufficient to reproduce the CDW transition in this system, despite a relatively small dimensionless coupling. We also find that the transition deviates from the weak-coupling Peierls' picture. This work demonstrates that off-diagonal e-ph interactions in orbital space are vital in establishing the bismuthate phase diagram.

引用

页数：9