Ab-initio description of hole localization and Zhang-Rice singlets in one-dimensional doped cuprates
Strongly Correlated Electrons
2008-03-05 v1 Materials Science
Abstract
We present the first ab-initio band-theory-based description of spin-compensated polarons (known as Zhang-Rice singlets) in a hole-doped cuprate, specifically one-dimensional Ca_{2+x} Y_{2-x} Cu_5 O_10. Zhang-Rice singlets are many-particle configurations relevant to the exotic behavior of hole-doped cuprates, stemming from spontaneous charge localization. They appear in our case-study material above a threshold doping, successively turning the insulating undoped antiferromagnet into a gap insulator, a singlet-rich metallic paramagnet, and finally, a singlet-saturated insulating diamagnet.
Keywords
Cite
@article{arxiv.0803.0440,
title = {Ab-initio description of hole localization and Zhang-Rice singlets in one-dimensional doped cuprates},
author = {Alessio Filippetti and Vincenzo Fiorentini},
journal= {arXiv preprint arXiv:0803.0440},
year = {2008}
}
Comments
4 pages, 6 figures, submitted to PRL