Ab initio description of the Bi$_2$Sr$_2$CaCu$_2$O$_{8+δ}$ electronic structure

J. Nokelainen; C. Lane; R. S. Markiewicz; B. Barbiellini; A. Pulkkinen; B. Singh; J. Sun; K. Pussi; A. Bansil

doi:10.1103/PhysRevB.101.214523

paper

Ab initio description of the Bi $_{2}$ Sr $_{2}$ CaCu $_{2}$ O $_{8 + δ}$ electronic structure

arXiv:2003.04034 · doi:10.1103/PhysRevB.101.214523

Abstract

Bi-based cuprate superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in the Bi compounds lies close to an antiferromagnetic phase. Our density functional theory calculations based on the strongly-constrained-and-appropriately-normed (SCAN) exchange correlation functional in Bi $_{2}$ Sr $_{2}$ CaCu $_{2}$ O $_{8 + δ}$ reveal the persistence of magnetic moments on the copper ions for oxygen concentrations ranging from the pristine phase to the optimally hole-doped compound. We also find the existence of ferrimagnetic solutions in the heavily doped compounds, which are expected to suppress superconductivity.

arXiv comment9 pages, 4 figures

References in corpus (48)

Angle-resolved photoemission spectroscopy of the cuprate superconductors
Complexity in Strongly Correlated Electronic Systems
A Common Thread: the pairing interaction for the unconventional superconductors
Scanning tunneling spectroscopy of high-temperature superconductors
Imaging the granular structure of high-Tc superconductivity in underdoped Bi2Sr2CaCu2O8+x
Band-structure trend in hole-doped cuprates and correlation with Tcmax
PyProcar: A Python library for electronic structure pre/post-processing
Coherent quasiparticle weight and its connection to high-T_c superconductivity from angle-resolved photoemission
Performance of the strongly constrained and appropriately normed density functional for solid-state materials
Two-Orbital Model Explains the Higher Transition Temperature of the Single-Layer Hg-Cuprate Superconductor Compared to That of the La-Cuprate Superconductor
Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism
Influence of apical oxygen on the extent of in-plane exchange interaction in cuprate superconductors
Antiferromagnetic Ground State of La $_{2}$ CuO $_{4}$ : A Parameter-free Ab Initio Description
Recovering hidden Bloch character: Unfolding Electrons, Phonons, and Slabs
Inhomogeneity Induces Resonance Coherence Peaks in Superconducting BSCCO
Landscape of competing stripe and magnetic phases in cuprates
Mott gapping in 3d ABO3 perovskites without Mott-Hubbard interelectronic U
Sign reversing Hall effect in atomically thin high temperature superconductors
Direct theoretical evidence for weaker correlations in electron-doped and Hg-based hole-doped cuprates
Superconductivity, Antiferromagnetism, and Neutron Scattering
Raising Bi-O bands above the Fermi energy level of hole-doped Bi $_{2}$ Sr $_{2}$ CaCu $_{2}$ O $_{8 + δ}$ and other cuprate superconductors
Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
Direct observation of charge order in underdoped and optimally doped Bi $_{2}$ (Sr,La) $_{2}$ CuO $_{6 + δ}$ by resonant inelastic x-ray scattering
Dispersion, damping, and intensity of spin excitations in the single-layer (Bi,Pb) $_{2}$ (Sr,La) $_{2}$ CuO $_{6 + δ}$ cuprate superconductor family
Higher superconducting transition temperature by breaking the universal pressure relation
Intermediate Coupling Model of the Cuprates
Competing ferromagnetism in high temperature copper oxide superconductors
Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional
Spatial inhomogeneity and chiral symmetry of the lattice incommensurate supermodulation in high temperature superconductor Bi2Sr2CaCu2O8+y
Local electronic structure near oxygen dopants in BSCCO-2212: a window on the high-Tc pair mechanism?
Enhancing the efficiency of density functionals with a novel iso-orbital indicator
STM imaging of symmetry-breaking structural distortion in the Bi-based cuprate superconductors
Development of Ferromagnetic Fluctuations in Heavily Overdoped (Bi,Pb)_2_Sr_2_CuO_6+delta_ Copper Oxides
Correlation in noncollinear antiferromagnetic $α$ -Mn
First-Principles Calculation of Spin and Orbital Contributions to Magnetically Ordered Moments in Sr $_{2}$ IrO $_{4}$
Structure of BSCCO supermodulation from ab initio calculations
Nanoscale interplay of strain and doping in a high-temperature superconductor
Revealing the Coulomb interaction strength in a cuprate superconductor
Distinct Superconducting Gap on Two Bilayer-Split Fermi Surface Sheets in $B i_{2} S r_{2} C a C u_{2} O_{8 + δ}$ Superconductor
Effect of structural supermodulation on superconductivity in tri-layer cuprate Bi2Sr2Ca2Cu3O10+x
Disappearance of Superconductivity and a Concomitant Lifshitz Transition in Heavily-Overdoped Bi2Sr2CuO6 Superconductor Revealed by Angle-Resolved Photoemission Spectroscopy
Identification of ferrimagnetic orbitals preventing spinel degradation by charge ordering in Li $_{x}$ Mn $_{2}$ O $_{4}$
Evolution of Incommensurate Superstructure and Electronic Structure with Pb Substitution in (Bi $_{2 - x}$ Pb $_{x}$ )Sr $_{2}$ CaCu $_{2}$ O $_{8 + δ}$ Superconductors
Resolving unoccupied electronic states with laser ARPES in bismuth-based cuprate superconductors
Nanoscale phase separation in deep underdoped Bi $_{2}$ Sr $_{2}$ CuO $_{6 + δ}$ and Ca $_{2}$ CuO $_{2}$ Cl $_{2}$
Modulation of pairing interaction in Bi $_{2}$ Sr $_{2}$ CaCu $_{2}$ O $_{8 + δ}$ by an O dopant: a density functional theory study
Effect of orbital symmetry of the tip on Scanning Tunneling Spectra of Bi $_{2}$ Sr $_{2}$ CaCu $_{2}$ O $_{8 + δ}$
Atomic-layer-resolved composition and electronic structure of the cuprate Bi $_{2}$ Sr $_{2}$ CaCu $_{2}$ O $_{8 + δ}$ from soft x-ray standing-wave photoemission

Cited by in corpus (10)

$f$ -electron and magnetic ordering effects in nickelates LaNiO $_{2}$ and NdNiO $_{2}$ : remarkable role of the cuprate-like $3 d_{x^{2} - y^{2}}$ band
High-throughput search for magnetic topological materials using spin-orbit spillage, machine-learning and experiments
First-principles electronic structure investigation of HgBa $_{2}$ Ca $_{n - 1}$ Cu $_{n}$ O $_{2 n + 2 + x}$ with the SCAN density functional
First principle prediction of structural distortions in the cuprates and their impact on the electronic structure
Second Dome of Superconductivity in YBa $_{2}$ Cu $_{3}$ O $_{7}$ at High Pressure
Observation of van der Waals phonons in the single-layer cuprate (Bi,Pb) $_{2}$ (Sr,La) $_{2}$ CuO $_{6 + δ}$
Exploring functionalized Zr $_{2}$ N and Sc $_{2}$ N MXenes as superconducting candidates with $ab initio$ calculations
Magnetic phases of electron-doped infinite-layer Sr $_{1 - x}$ La $_{x}$ CuO $_{2}$ from first-principles density functional calculations
Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor
Origin of insulating-like behavior of Bi $_{2}$ Sr $_{2}$ CaCu $_{2}$ O $_{8 + x}$ under pressure: A first-principles study

Ab initio description of the Bi2​Sr2​CaCu2​O8+δ​ electronic structure

Abstract

References in corpus (48)

Cited by in corpus (10)

Ab initio description of the Bi $_{2}$ Sr $_{2}$ CaCu $_{2}$ O $_{8 + δ}$ electronic structure