Intersite Coulomb Interactions in Charge Ordered Systems

Abstract

Using {\it ab initio} approaches for extended Hubbard interactions coupled to phonons, we reveal that the intersite Coulomb interaction plays important roles in determining various distinctive phases of the paradigmatic charge ordered materials of Ba${}_{1-x}$K${}_{x}A$O${}_3$ ($A=$ Bi and Sb). We demonstrated that all their salient doping dependent experiment features such as breathing instabilities, anomalous phonon dispersions, and transition between charge-density wave and superconducting states can be accounted very well if self-consistently obtained nearest neighbor Hubbard interaction are included, thus establishing a minimal criterion for reliable descriptions of spontaneous charge orders in solids.

4 pages, 2 additional pages for references and 4 pages supplementary materials, title and abstract are modified

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Cited by in corpus (5)

• Two-gap superconductivity and decisive role of rare-earth $d$ electrons in infinite-layer nickelates
• Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides
• First-principles study of dielectric properties of ferroelectric perovskite oxides with on-site and inter-site Hubbard interactions
• Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators
• The role of Coulomb interaction on the electronic properties of monolayer NiX${}_2$ (X = S, Se): A DFT+U+V study