Ab Initio determination of Cu 3d orbital energies in layered copper oxides.

Scientific Reports
L HozoiJeroen van den Brink

Abstract

It has long been argued that the minimal model to describe the low-energy physics of the high T(c) superconducting cuprates must include copper states of other symmetries besides the canonical [see text] one, in particular the [see text] orbital. Experimental and theoretical estimates of the energy splitting of these states vary widely. With a novel ab initio quantum chemical computational scheme we determine these energies for a range of copper-oxides and -oxychlorides, determine trends with the apical Cu-ligand distances and find excellent agreement with recent Resonant Inelastic X-ray Scattering measurements, available for La(2)CuO(4), Sr(2)CuO(2)Cl(2), and CaCuO(2).

References

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Citations

Jan 19, 2016·Nature Communications·Satoshi NishimotoJeroen van den Brink
Jul 4, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Pan LiuFeng Lu
Mar 8, 2018·Nature Communications·C E MattJ Chang
Jun 25, 2015·Nature Communications·Nikolay A BogdanovLiviu Hozoi
Nov 22, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Nikolay A BogdanovLiviu Hozoi
Aug 16, 2018·Nature Communications·M HorioJ Chang
Oct 2, 2019·Physical Review Letters·Sangjae LeeCharles H Ahn
Apr 29, 2014·Physical Review Letters·A LupascuYoung-June Kim
Jan 5, 2013·Chemical Reviews·Mingsheng XuHongzheng Chen
Apr 2, 2019·Journal of the American Chemical Society·Yuanpeng ZhangMatthew G Tucker

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Methods Mentioned

BETA
x-ray scattering

Software Mentioned

molpro
SDCI
crystal

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