Related papers: Ab-initio description of hole localization and Zha…
The parent compound of cuprates is a charge-transfer-type Mott insulator with strong hybridization between the Cu $3d_{\mathrm x^2-y^2}$ and O $2p$ orbitals. A key question concerning the pairing mechanism is the behavior of doped holes in…
The microscopic mechanism by which doped holes disrupt the antiferromagnetic order is one of the fundamental questions in cuprates. In this work, we propose a unified microscopic theory in which doped holes form spatially localized…
We present a variational approach based on the string picture to analyze the internal structure and dispersion of spin polarons with different symmetries in an antiferromagnet. We then use this to discuss the properties of underdoped…
We formulate charge transfer model for a single doped spin ladder, relevant for the intrinsically doped plane of coupled spin ladders in Sr$_{3}$Ca$_{11}$Cu$_{24}$O$_{41}$. Assuming the presence of the experimentally observed charge order…
Unrevealing local magnetic and electronic correlations in the vicinity of charge carriers is crucial in order to understand rich physical properties in correlated electron systems. Here, using high-energy optical conductivity (up to 35 eV)…
In cuprate superconductors doping is believed to create holes on the O-sites, which couple antiferromagnetically with holes on the Cu-sites to form the so-called Zhang-Rice singlets. Here we study a d-wave pairing state based on the…
One of the most important effects of strong electron correlation in high-Tc cuprates is the formation of Zhang-Rice singlets. By fully accounting for the quantum correlation effect of Zhang-Rice singlet formation, we show that a topological…
Cuprate materials, like those hosting high temperature superconductivity, represent a famous class of materials where the correlations between the strongly entangled charges and spins produce complex phase diagrams. Several years ago the…
The ordered alloy La_2Li_{0.5}Cu_{0.5}O_4 is found to be a band insulator in local density approximation (LDA) calculations with the unoccupied conduction band having predominantly d_{x^2-y^2}-symmetry and substantial weight in O…
In-plane, inter-carrier correlations in hole doped cuprates are investigated by ab initio multiconfiguration calculations. The dressed carriers display features that are reminiscent of both Zhang-Rice (ZR) CuO4 singlet states and…
The construction of the Zhang-Rice singlet is revisited in the light of recent understanding of high-temperature superconductors at optimal doping. A minimal local model is derived which contains the physical regime found relevant for ARPES…
Based on the Zhang-Rice singlet picture, it is argued that the half-skyrmion is created by the doped hole in the single hole doped high-T_c cuprates with N'eel ordering. The spin configuration around the Zhang-Rice singlet, which has the…
Cuprate superconductors remain central to condensed matter physics due to their technological relevance and unconventional, incompletely understood electronic behavior. While the canonical phase diagram and low-energy models have been…
Superconductivity found in doped NdNiO$_2$ is puzzling as two local symmetries of doped NiO$_2$ layers compete, with presumably far-reaching implications for the involved mechanism: a cuprate-like regime with Zhang-Rice singlets {\cblue is…
The single hole doped CuO_2 plane is studied by the O(3) non-linear \sigma model and its CP^1 representation. It is argued that the spin configuration around a Zhang-Rice singlet is described by a half-skyrmion. The form of the excitation…
A mechanism of d_{x^2-y^2}-wave superconductivity is proposed for the high-T_c cuprates based on a spin texture with non-zero topological density induced by doped holes through Zhang-Rice singlet formation. The pairing interaction arises…
The nature of the spin excitations in superconducting cuprates is a key question toward a unified understanding of the cuprate physics from long-range antiferromagnetism to superconductivity. The intense spin excitations up to the…
We present the first calculation of the electron-energy loss spectrum of infinite one-dimensional undoped CuO_3 chains within a multi-band Hubbard model. The results show good agreement with experimental spectra of Sr_2CuO_3. The main…
The basal area (Cu-Cu grid) of the cuprate superconductors not only tends to shrink on hole doping, as expected from single electron quantum chemistry, but exhibits also an electronically incompressible "hump'' around optimum doping n_opt =…
Ab-initio density functional calculations on explicitly doped La(2-x)Sr(x)CuO4 find doping creates localized holes in out-of-plane orbitals. A model for superconductivity is developed based on the assumption that doping leads to the…