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

Abstract

Not provided.

Authors:
; ; ; ; ; ; ;
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:
1540981
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
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
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. doi:10.1103/physrevb.98.125140.
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. doi:10.1103/physrevb.98.125140.
@article{osti_1540981,
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},
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


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

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

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


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


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

  • Held, K.; Nekrasov, I. A.; Keller, G.
  • physica status solidi (b), Vol. 243, Issue 11
  • DOI: 10.1002/pssb.200642053

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


Nobel Lecture: Electronic structure of matter—wave functions and density functionals
journal, October 1999


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

  • Patra, Abhirup; Bates, Jefferson E.; Sun, Jianwei
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 44
  • DOI: 10.1073/pnas.1713320114

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

  • Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
  • Nature Chemistry, Vol. 8, Issue 9
  • DOI: 10.1038/nchem.2535

Ab initio theory and modeling of water
journal, September 2017

  • Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C.
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 41
  • DOI: 10.1073/pnas.1712499114

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

  • Fink, J.; Nucker, N.; Romberg, H. A.
  • IBM Journal of Research and Development, Vol. 33, Issue 3
  • DOI: 10.1147/rd.333.0372

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

  • Ye, Cun; Cai, Peng; Yu, Runze
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms2369

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

  • Perdew, John P.; Yang, Weitao; Burke, Kieron
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 11
  • DOI: 10.1073/pnas.1621352114

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

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101
  • DOI: 10.1063/1.2370993

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

  • Jang, Seung Woo; Sakakibara, Hirofumi; Kino, Hiori
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep33397

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

  • Comanac, Armin; de’ Medici, Luca; Capone, Massimo
  • Nature Physics, Vol. 4, Issue 4
  • DOI: 10.1038/nphys883

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

  • Noodleman, Louis
  • The Journal of Chemical Physics, Vol. 74, Issue 10
  • DOI: 10.1063/1.440939

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

  • Walters, Andrew C.; Perring, Toby G.; Caux, Jean-Sébastien
  • Nature Physics, Vol. 5, Issue 12
  • DOI: 10.1038/nphys1405

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

  • Akimitsu, Jun; Ito, Yuji
  • Journal of the Physical Society of Japan, Vol. 40, Issue 6
  • DOI: 10.1143/JPSJ.40.1621

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