Ab-initio description of hole localization and Zhang-Rice singlets in one-dimensional doped cuprates
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 Ca2+x Y2-x Cu5 O10. 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.
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