Antiferromagnetic ground state of La 2 CuO 4 : A parameter-free ab initio description

Lane, Christopher; Furness, James W.; Buda, Ioana Gianina; Zhang, Yubo; Markiewicz, Robert S.; Barbiellini, Bernardo; Sun, Jianwei; Bansil, Arun

doi:10.1103/PhysRevB.98.125140

Title: Antiferromagnetic ground state of ${La}_{2} {CuO}_{4}$ : A parameter-free ab initio description

Authors:: Lane, Christopher; Furness, James W.; Buda, Ioana Gianina; Zhang, Yubo; Markiewicz, Robert S.; Barbiellini, Bernardo; Sun, Jianwei; Bansil, Arun

Publication Date:: 2018-09-25

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1473728

Grant/Contract Number:: SC0012575; FG02-07ER46352; AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 98 Journal Issue: 12; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Lane, Christopher, Furness, James W., Buda, Ioana Gianina, Zhang, Yubo, Markiewicz, Robert S., Barbiellini, Bernardo, Sun, Jianwei, and Bansil, Arun. Antiferromagnetic ground state of La 2 CuO 4 : A parameter-free ab initio description.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevB.98.125140.

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                    Lane, Christopher, Furness, James W., Buda, Ioana Gianina, Zhang, Yubo, Markiewicz, Robert S., Barbiellini, Bernardo, Sun, Jianwei, & Bansil, Arun. Antiferromagnetic ground state of La 2 CuO 4 : A parameter-free ab initio description.  United States.  https://doi.org/10.1103/PhysRevB.98.125140

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                    Lane, Christopher, Furness, James W., Buda, Ioana Gianina, Zhang, Yubo, Markiewicz, Robert S., Barbiellini, Bernardo, Sun, Jianwei, and Bansil, Arun. Tue .  
"Antiferromagnetic ground state of La 2 CuO 4 : A parameter-free ab initio description".  United States.  https://doi.org/10.1103/PhysRevB.98.125140.

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@article{osti_1473728,

  title        = {Antiferromagnetic ground state of La 2 CuO 4 : A parameter-free ab initio description},

  author       = {Lane, Christopher and Furness, James W. and Buda, Ioana Gianina and Zhang, Yubo and Markiewicz, Robert S. and Barbiellini, Bernardo and Sun, Jianwei and Bansil, Arun},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.98.125140},

  journal      = {Physical Review B},

  number       = 12,

  volume       = 98,

  place        = {United States},

  year         = {2018},

  month        = {9}

}

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Title: Antiferromagnetic ground state of La 2 CuO 4 : A parameter-free ab initio description

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry journal, July 2009

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Electronically driven instabilities and superconductivity in the layered La 2 − x Ba x CuO 4 perovskites journal, March 1987

Local-spin-density calculations of antiferromagnetic YBa2Cu3O6 and La2CuO4 journal, January 1991

Colloquium : Topological band theory journal, June 2016

Spin dynamics in the two-dimensional quantum antiferromagnet La 2 CuO 4 journal, September 1989

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From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions journal, November 2006

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method journal, July 2011

Inhomogeneous Electron Gas journal, November 1964

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds journal, September 2013

Optical spectra of La 2 − x Sr x CuO 4 : Effect of carrier doping on the electronic structure of the CuO 2 plane journal, April 1991

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids journal, September 2003

The effect of the heat treatments on the antiferromagnetism in La2CuO4-δ single crystals journal, November 1987

SU ( N ) quantum spin models: a variational wavefunction study journal, March 2007

Collective excitations in a doped antiferromagnet journal, January 1990

Strong charge fluctuations manifested in the high-temperature Hall coefficient of high- T c cuprates journal, January 2007

Cluster Dynamical Mean Field Theory of the Mott Transition journal, October 2008

Antiferromagnetism in La 2 CuO 4 − y journal, June 1987

Magnetic form factor of Cu in La 2 Cu O 4 journal, January 1988

Direct theoretical evidence for weaker correlations in electron-doped and Hg-based hole-doped cuprates journal, September 2016

Self-interaction correction to density-functional approximations for many-electron systems journal, May 1981

Spin Waves and Electronic Interactions in La 2 CuO 4 journal, June 2001

Realistic investigations of correlated electron systems with LDA + DMFT journal, September 2006

Title: Antiferromagnetic ground state of ${La}_{2} {CuO}_{4}$ : A parameter-free ab initio description

Generalized Gradient Approximation Made Simple
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More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme
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Effect of electron correlation on the electronic structure and spin-lattice coupling of high- $T_{c}$ cuprates: Quantum Monte Carlo calculations
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Electronic structure of the high-temperature oxide superconductors
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Band gaps and electronic structure of transition-metal compounds
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Imaging Doped Holes in a Cuprate Superconductor with High-Resolution Compton Scattering
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Electronic band properties and superconductivity in ${La}_{2 - y}$ $X_{y}$ ${CuO}_{4}$
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Electronically driven instabilities and superconductivity in the layered ${La}_{2 - x}$ ${Ba}_{x}$ ${CuO}_{4}$ perovskites
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Local-spin-density calculations of antiferromagnetic YBa2Cu3O6 and La2CuO4
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Colloquium : Topological band theory
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Spin dynamics in the two-dimensional quantum antiferromagnet ${La}_{2}$ ${CuO}_{4}$
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Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian
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From ultrasoft pseudopotentials to the projector augmented-wave method
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Fixing Jacob's ladder
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Electronic structure studies of high-T _c superconductors by high-energy spectroscopies
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Valence bond description of antiferromagnetic coupling in transition metal dimers
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Understanding band gaps of solids in generalized Kohn–Sham theory
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Superconducting phase of ${La}_{2} Cu O_{4 + δ}$ : A superconducting composition resulting from phase separation
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The density functional formalism, its applications and prospects
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Confirmation of antiferromagnetism in ${La}_{2}$ ${CuO}_{4 - y}$ with polarized neutrons
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Electronic structure calculations with dynamical mean-field theory
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An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors
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Linear Response Calculations of Spin Fluctuations
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Crystal Hartree-Fock calculations for ${La}_{2} {NiO}_{4}$ and ${La}_{2} {CuO}_{4}$
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Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
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Nobel Lecture: Electronic structure of matter—wave functions and density functionals
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Antiferromagnetism and correlation of electrons in transition metals
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Magnetic, transport, and optical properties of monolayer copper oxides
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Observation of Covalency Effects in $K_{2}$ Cu $F_{4}$ by Critical Scattering of Neutrons
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Effect of covalent bonding on magnetism and the missing neutron intensity in copper oxide compounds
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Reconciliation of local and long-range tilt correlations in underdoped ${La}_{2 - x} {Ba}_{x} {CuO}_{4} (0 \leq x \leq 0.155)$
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Optical model-solution to the competition between a pseudogap phase and a charge-transfer-gap phase in high-temperature cuprate superconductors
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Strongly Constrained and Appropriately Normed Semilocal Density Functional
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Self-Consistent Equations Including Exchange and Correlation Effects
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Spin-bag mechanism of high-temperature superconductivity
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Ab initio theory and modeling of water
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Two-dimensional antiferromagnetic quantum spin-fluid state in ${La}_{2}$ ${CuO}_{4}$
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Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
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Superexchange Coupling and Spin Susceptibility Spectral Weight in Undoped Monolayer Cuprates
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Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
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Optical conductivity and the correlation strength of high-temperature copper-oxide superconductors
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Band-theoretical study of magnetism in ${Sc}_{2}$ ${CuO}_{4}$
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Visualizing the atomic-scale electronic structure of the Ca2CuO2Cl2 Mott insulator
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Intermediate coupling model of the cuprates
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Magnetic Form Factor of Cu ²⁺ in K ₂ CuF ₄
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Ab initio molecular dynamics for open-shell transition metals
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Exchange functionals and potentials
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Gradient-corrected density-functional studies of ${CaCuO}_{2}$
journal, October 1991

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method
journal, July 2011

Inhomogeneous Electron Gas
journal, November 1964

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
journal, September 2013

Optical spectra of ${La}_{2 - x}$ ${Sr}_{x}$ ${CuO}_{4}$ : Effect of carrier doping on the electronic structure of the ${CuO}_{2}$ plane
journal, April 1991

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003

The effect of the heat treatments on the antiferromagnetism in La2CuO4-δ single crystals
journal, November 1987

SU ( N ) quantum spin models: a variational wavefunction study
journal, March 2007

Collective excitations in a doped antiferromagnet
journal, January 1990

Strong charge fluctuations manifested in the high-temperature Hall coefficient of high- $T_{c}$ cuprates
journal, January 2007

Cluster Dynamical Mean Field Theory of the Mott Transition
journal, October 2008

Antiferromagnetism in ${La}_{2}$ ${CuO}_{4 - y}$
journal, June 1987

Magnetic form factor of Cu in ${La}_{2}$ Cu $O_{4}$
journal, January 1988

Direct theoretical evidence for weaker correlations in electron-doped and Hg-based hole-doped cuprates
journal, September 2016

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

Spin Waves and Electronic Interactions in ${La}_{2} {CuO}_{4}$
journal, June 2001

Realistic investigations of correlated electron systems with LDA + DMFT
journal, September 2006