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


Not provided.

; ; ; ; ; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Northeastern Univ., Boston, MA (United States); Temple Univ., Philadelphia, PA (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
DOE Contract Number:  
FG02-07ER46352; SC0012575; AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 98; Journal Issue: 12; Journal ID: ISSN 2469-9950
American Physical Society (APS)
Country of Publication:
United States
Materials Science; Physics

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 La2CuO4 : A parameter-free ab initio description. United States: N. p., 2018. Web. doi:10.1103/physrevb.98.125140.
Lane, Christopher, Furness, James W., Buda, Ioana Gianina, Zhang, Yubo, Markiewicz, Robert S., Barbiellini, Bernardo, Sun, Jianwei, & Bansil, Arun. Antiferromagnetic ground state of La2CuO4 : A parameter-free ab initio description. United States.
Lane, Christopher, Furness, James W., Buda, Ioana Gianina, Zhang, Yubo, Markiewicz, Robert S., Barbiellini, Bernardo, Sun, Jianwei, and Bansil, Arun. Sat . "Antiferromagnetic ground state of La2CuO4 : A parameter-free ab initio description". United States.
title = {Antiferromagnetic ground state of La2CuO4 : 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 = {Not provided.},
doi = {10.1103/physrevb.98.125140},
url = {}, journal = {Physical Review B},
issn = {2469-9950},
number = 12,
volume = 98,
place = {United States},
year = {2018},
month = {9}

Works referenced in this record:

Inhomogeneous Electron Gas
journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Electronic structure of the high-temperature oxide superconductors
journal, April 1989

The density functional formalism, its applications and prospects
journal, July 1989

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

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

Electronic band properties and superconductivity in La 2 y X y CuO 4
journal, March 1987

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

Generalized Gradient Approximation Made Simple
journal, October 1996

Gradient-corrected density-functional studies of CaCuO 2
journal, October 1991

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

Crystal Hartree-Fock calculations for La 2 NiO 4 and La 2 CuO 4
journal, April 1999

Intermediate coupling model of the cuprates
journal, May 2014

Electronic structure calculations with dynamical mean-field theory
journal, August 2006

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

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

Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015

Fixing Jacob's ladder
journal, August 2016

Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
journal, October 2017

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

Ab initio theory and modeling of water
journal, September 2017

Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
journal, July 2017

An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors
journal, March 2018

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

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

Ab initio molecular dynamics for open-shell transition metals
journal, November 1993

Superconducting phase of La 2 Cu O 4 + δ : A superconducting composition resulting from phase separation
journal, December 1988

Electronic structure studies of high-T c superconductors by high-energy spectroscopies
journal, May 1989

Visualizing the atomic-scale electronic structure of the Ca2CuO2Cl2 Mott insulator
journal, January 2013

Understanding band gaps of solids in generalized Kohn–Sham theory
journal, March 2017

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

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

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

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

Imaging Doped Holes in a Cuprate Superconductor with High-Resolution Compton Scattering
journal, April 2011

Band gaps and electronic structure of transition-metal compounds
journal, July 1985

Antiferromagnetism and correlation of electrons in transition metals
journal, July 1983

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

Optical conductivity and the correlation strength of high-temperature copper-oxide superconductors
journal, February 2008

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

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

Magnetic, transport, and optical properties of monolayer copper oxides
journal, July 1998

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

Valence bond description of antiferromagnetic coupling in transition metal dimers
journal, May 1981

Superexchange Coupling and Spin Susceptibility Spectral Weight in Undoped Monolayer Cuprates
journal, December 1997

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

Effect of covalent bonding on magnetism and the missing neutron intensity in copper oxide compounds
journal, October 2009

Band-theoretical study of magnetism in Sc 2 CuO 4
journal, January 1988

Colloquium : Topological band theory
journal, June 2016

Exchange functionals and potentials
journal, January 1996

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

More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme
journal, May 2016

Reconciliation of local and long-range tilt correlations in underdoped La 2 x Ba x CuO 4 ( 0 x 0.155 )
journal, February 2015

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

Antiferromagnetism in La 2 CuO 4 y
journal, June 1987

Observation of Covalency Effects in K 2 Cu F 4 by Critical Scattering of Neutrons
journal, August 1974

Confirmation of antiferromagnetism in La 2 CuO 4 y with polarized neutrons
journal, July 1987

Two-dimensional antiferromagnetic quantum spin-fluid state in La 2 CuO 4
journal, October 1987

Magnetic Form Factor of Cu 2+ in K 2 CuF 4
journal, June 1976

Linear Response Calculations of Spin Fluctuations
journal, September 1998

Spin-bag mechanism of high-temperature superconductivity
journal, March 1988

Collective excitations in a doped antiferromagnet
journal, January 1990