Pith. sign in

REVIEW

Not yet reviewed by Pith; the record is open.

This paper has not been read by Pith yet. Machine review is queued; the pith claim, tier, and objections will appear here once it completes.

SPECIMEN: schema-true, not a live event

T0 review · schema-true

One-sentence machine reading of the paper's core claim.

pith:XXXXXXXX · record.json · timestamp

arxiv 2305.13988 v2 pith:MZFMVYSG submitted 2023-05-23 cond-mat.mtrl-sci cond-mat.str-el

Exploring energy landscapes of charge multipoles using constrained density functional theory

classification cond-mat.mtrl-sci cond-mat.str-el
keywords localchargemethodmultipolesaroundenergyhiddeninstabilities
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
0 comments
read the original abstract

We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method allows selective control of specific multipoles, facilitating a quantitative exploration of the energetic landscape outside of local minima. Thus, it enables a clear distinction between electronically and structurally driven instabilities. We demonstrate the effectiveness of this method by applying it to charge quadrupoles in the prototypical orbitally ordered material KCuF$_3$. We quantify intersite multipole-multipole interactions as well as the energy-lowering related to the formation of an isolated local quadrupole. We also map out the energy as a function of the size of the local quadrupole moment around its local minimum, enabling quantification of multipole fluctuations around their equilibrium value. Finally, we study charge quadrupoles in the solid solution KCu$_{1-x}$Zn$_x$F$_3$ to characterize the behavior across the tetragonal-to-cubic transition. Our method provides a powerful tool for studying symmetry breaking in materials with coupled electronic and structural instabilities and potentially hidden orders.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.