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

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) (SC-22)

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.

Copy to clipboard


                    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.  doi:10.1103/PhysRevB.98.125140.

Copy to clipboard


                    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.  doi:10.1103/PhysRevB.98.125140.

Copy to clipboard


                    
@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}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
DOI: 10.1103/PhysRevB.98.125140

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 3 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

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

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

Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
Physical Review Letters, Vol. 103, Issue 2
DOI: 10.1103/PhysRevLett.103.026403

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

Yang, Zeng-hui; Peng, Haowei; Sun, Jianwei
Physical Review B, Vol. 93, Issue 20
DOI: 10.1103/PhysRevB.93.205205

Effect of electron correlation on the electronic structure and spin-lattice coupling of high- $T_{c}$ cuprates: Quantum Monte Carlo calculations
journal, September 2014

Wagner, Lucas K.; Abbamonte, Peter
Physical Review B, Vol. 90, Issue 12
DOI: 10.1103/PhysRevB.90.125129

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

Pickett, Warren E.
Reviews of Modern Physics, Vol. 61, Issue 2
DOI: 10.1103/RevModPhys.61.433

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

Zaanen, J.; Sawatzky, G. A.; Allen, J. W.
Physical Review Letters, Vol. 55, Issue 4
DOI: 10.1103/PhysRevLett.55.418

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

Sakurai, Y.; Itou, M.; Barbiellini, B.
Science, Vol. 332, Issue 6030
DOI: 10.1126/science.1199391

Electronic band properties and superconductivity in ${La}_{2 - y}$ $X_{y}$ ${CuO}_{4}$
journal, March 1987

Mattheiss, L. F.
Physical Review Letters, Vol. 58, Issue 10
DOI: 10.1103/PhysRevLett.58.1028

Electronically driven instabilities and superconductivity in the layered ${La}_{2 - x}$ ${Ba}_{x}$ ${CuO}_{4}$ perovskites
journal, March 1987

Yu, Jaejun; Freeman, A. J.; Xu, J. -H.
Physical Review Letters, Vol. 58, Issue 10
DOI: 10.1103/PhysRevLett.58.1035

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

Ambrosch-Draxl, Claudia; Schwarz, Karlheinz
Solid State Communications, Vol. 77, Issue 1
DOI: 10.1016/0038-1098(91)90423-S

Colloquium : Topological band theory
journal, June 2016

Bansil, A.; Lin, Hsin; Das, Tanmoy
Reviews of Modern Physics, Vol. 88, Issue 2
DOI: 10.1103/RevModPhys.88.021004

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

Yamada, K.; Kakurai, K.; Endoh, Y.
Physical Review B, Vol. 40, Issue 7
DOI: 10.1103/PhysRevB.40.4557

Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian
journal, February 2017

Paul, Arpita; Sun, Jianwei; Perdew, John P.
Physical Review B, Vol. 95, Issue 5
DOI: 10.1103/PhysRevB.95.054111

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

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Fixing Jacob's ladder
journal, August 2016

Car, Roberto
Nature Chemistry, Vol. 8, Issue 9
DOI: 10.1038/nchem.2605

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

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

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

Superconducting phase of ${La}_{2} Cu O_{4 + δ}$ : A superconducting composition resulting from phase separation
journal, December 1988

Jorgensen, J. D.; Dabrowski, B.; Pei, Shiyou
Physical Review B, Vol. 38, Issue 16
DOI: 10.1103/PhysRevB.38.11337

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

Jones, R. O.; Gunnarsson, O.
Reviews of Modern Physics, Vol. 61, Issue 3
DOI: 10.1103/RevModPhys.61.689

Confirmation of antiferromagnetism in ${La}_{2}$ ${CuO}_{4 - y}$ with polarized neutrons
journal, July 1987

Mitsuda, S.; Shirane, G.; Sinha, S. K.
Physical Review B, Vol. 36, Issue 1
DOI: 10.1103/PhysRevB.36.822

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

Kotliar, G.; Savrasov, S. Y.; Haule, K.
Reviews of Modern Physics, Vol. 78, Issue 3
DOI: 10.1103/RevModPhys.78.865

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

Furness, James W.; Zhang, Yubo; Lane, Christopher
Communications Physics, Vol. 1, Issue 1
DOI: 10.1038/s42005-018-0009-4

Linear Response Calculations of Spin Fluctuations
journal, September 1998

Savrasov, S. Y.
Physical Review Letters, Vol. 81, Issue 12
DOI: 10.1103/PhysRevLett.81.2570

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

Su, Yen-Sheng; Kaplan, T. A.; Mahanti, S. D.
Physical Review B, Vol. 59, Issue 16
DOI: 10.1103/PhysRevB.59.10521

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

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

Kohn, W.
Reviews of Modern Physics, Vol. 71, Issue 5
DOI: 10.1103/RevModPhys.71.1253

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

Oleś, A. M.
Physical Review B, Vol. 28, Issue 1
DOI: 10.1103/PhysRevB.28.327

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

Kastner, M. A.; Birgeneau, R. J.; Shirane, G.
Reviews of Modern Physics, Vol. 70, Issue 3
DOI: 10.1103/RevModPhys.70.897

Observation of Covalency Effects in $K_{2}$ Cu $F_{4}$ by Critical Scattering of Neutrons
journal, August 1974

Hirakawa, K.; Ikeda, H.
Physical Review Letters, Vol. 33, Issue 6
DOI: 10.1103/PhysRevLett.33.374

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

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

Bozin, Emil S.; Zhong, Ruidan; Knox, Kevin R.
Physical Review B, Vol. 91, Issue 5
DOI: 10.1103/PhysRevB.91.054521

Optical model-solution to the competition between a pseudogap phase and a charge-transfer-gap phase in high-temperature cuprate superconductors
journal, May 2010

Das, Tanmoy; Markiewicz, R. S.; Bansil, A.
Physical Review B, Vol. 81, Issue 17
DOI: 10.1103/PhysRevB.81.174504

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

Kohn, W.; Sham, L. J.
Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
DOI: 10.1103/PhysRev.140.A1133

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

Schrieffer, J. R.; Wen, X. -G.; Zhang, S. -C.
Physical Review Letters, Vol. 60, Issue 10
DOI: 10.1103/PhysRevLett.60.944

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

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

Shirane, G.; Endoh, Y.; Birgeneau, R. J.
Physical Review Letters, Vol. 59, Issue 14
DOI: 10.1103/PhysRevLett.59.1613

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

Zhang, Yubo; Sun, Jianwei; Perdew, John P.
Physical Review B, Vol. 96, Issue 3
DOI: 10.1103/PhysRevB.96.035143

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

Bourges, P.; Casalta, H.; Ivanov, A. S.
Physical Review Letters, Vol. 79, Issue 24
DOI: 10.1103/PhysRevLett.79.4906

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

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

Band-theoretical study of magnetism in ${Sc}_{2}$ ${CuO}_{4}$
journal, January 1988

Leung, T. C.; Wang, X. W.; Harmon, B. N.
Physical Review B, Vol. 37, Issue 1
DOI: 10.1103/PhysRevB.37.384

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

Intermediate coupling model of the cuprates
journal, May 2014

Das, Tanmoy; Markiewicz, R. S.; Bansil, A.
Advances in Physics, Vol. 63, Issue 3
DOI: 10.1080/00018732.2014.940227

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

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

Kresse, G.; Hafner, J.
Physical Review B, Vol. 48, Issue 17
DOI: 10.1103/PhysRevB.48.13115

Exchange functionals and potentials
journal, January 1996

Neumann, Ralf; Nobes, Ross H.; Handy, Nicholas C.
Molecular Physics, Vol. 87, Issue 1
DOI: 10.1080/00268979600100011

Gradient-corrected density-functional studies of ${CaCuO}_{2}$
journal, October 1991

Singh, D. J.; Pickett, W. E.
Physical Review B, Vol. 44, Issue 14
DOI: 10.1103/PhysRevB.44.7715

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

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

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

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

Sun, Jianwei; Marsman, Martijn; Csonka, Gábor I.
Physical Review B, Vol. 84, Issue 3
DOI: 10.1103/PhysRevB.84.035117

Inhomogeneous Electron Gas
journal, November 1964

Hohenberg, P.; Kohn, W.
Physical Review, Vol. 136, Issue 3B, p. B864-B871
DOI: 10.1103/PhysRev.136.B864

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

Sun, Jianwei; Xiao, Bing; Fang, Yuan
Physical Review Letters, Vol. 111, Issue 10
DOI: 10.1103/PhysRevLett.111.106401

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

Uchida, S.; Ido, T.; Takagi, H.
Physical Review B, Vol. 43, Issue 10
DOI: 10.1103/PhysRevB.43.7942

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

Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N.
Physical Review Letters, Vol. 91, Issue 14
DOI: 10.1103/PhysRevLett.91.146401

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

Yamada, K.; Kudo, E.; Endoh, Y.
Solid State Communications, Vol. 64, Issue 5
DOI: 10.1016/0038-1098(87)90693-4

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

Paramekanti, Arun; Marston, J. B.
Journal of Physics: Condensed Matter, Vol. 19, Issue 12
DOI: 10.1088/0953-8984/19/12/125215

Collective excitations in a doped antiferromagnet
journal, January 1990

Singh, Avinash; Tešanović, Zlatko
Physical Review B, Vol. 41, Issue 1
DOI: 10.1103/PhysRevB.41.614

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

Ono, S.; Komiya, Seiki; Ando, Yoichi
Physical Review B, Vol. 75, Issue 2
DOI: 10.1103/PhysRevB.75.024515

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

Park, H.; Haule, K.; Kotliar, G.
Physical Review Letters, Vol. 101, Issue 18
DOI: 10.1103/PhysRevLett.101.186403

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

Vaknin, D.; Sinha, S. K.; Moncton, D. E.
Physical Review Letters, Vol. 58, Issue 26
DOI: 10.1103/PhysRevLett.58.2802

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

Freltoft, T.; Shirane, G.; Mitsuda, S.
Physical Review B, Vol. 37, Issue 1
DOI: 10.1103/PhysRevB.37.137

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

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

Coldea, R.; Hayden, S. M.; Aeppli, G.
Physical Review Letters, Vol. 86, Issue 23
DOI: 10.1103/PhysRevLett.86.5377

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

Similar Records in DOE PAGES and OSTI.GOV collections:

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

Journal Article Lane, Christopher ; Furness, James W. ; Buda, Ioana Gianina ; ... - Physical Review B

Not provided.
DOI: 10.1103/physrevb.98.125140
Magnetic-Field Tuning of Light-Induced Superconductivity in Striped ${La}_{2 - x} {Ba}_{x} {CuO}_{4}$ [Magnetic-Field Tuning of Photo-Induced Superconductivity in Striped ${La}_{2 - x} {Ba}_{x} {CuO}_{4}$ ]

Journal Article Nicoletti, Daniele ; Fu, D. ; Mehio, O. ; ... - Physical Review Letters

Optical excitation of stripe-ordered La _2–xBa _xCuO ₄ has been shown to transiently enhance superconducting tunneling between the CuO ₂ planes. This effect was revealed by a blueshift, or by the appearance of a Josephson plasma resonance in the terahertz-frequency optical properties. Here, we show that this photoinduced state can be strengthened by the application of high external magnetic fields oriented along the c axis. For a 7 T field, we observe up to a tenfold enhancement in the transient interlayer phase correlation length, accompanied by a twofold increase in the relaxation time of the photoinduced state. These observations aremore »« less
Cited by 4
DOI: 10.1103/PhysRevLett.121.267003

Full Text Available
Anomalous enhancement of the superconducting transition temperature of electron-doped La $_{2 - x}$ Ce $_{x}$ CuO $_{4}$ and Pr $_{2 - x}$ Ce $_{x}$ CuO $_{4}$ cuprate heterostructures

Journal Article Jin, K. ; Bach, P. ; Zhang, X. H. ; ... - Physical Review B
Cited by 11
DOI: 10.1103/PhysRevB.83.060511
Nanoscale phase separation in deeply underdoped ${Bi}_{2} {Sr}_{2} {CuO}_{6 + δ}$ and ${Ca}_{2} {CuO}_{2} {Cl}_{2}$

Journal Article Mistark, Peter ; Markiewicz, Robert S. ; Bansil, Arun - Physical Review B
Cited by 2
DOI: 10.1103/PhysRevB.91.140501
Different doping from apical and planar oxygen vacancies in Ba $_{2}$ CuO $_{4 - δ}$ and La $_{2}$ CuO $_{4 - δ}$ : First-principles band structure calculations

Journal Article Jarlborg, T. ; Barbiellini, B. ; Markiewicz, R. S. ; ... - Physical Review B
Cited by 9
DOI: 10.1103/PhysRevB.86.235111

Similar Records

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

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

Effect of electron correlation on the electronic structure and spin-lattice coupling of high- T c cuprates: Quantum Monte Carlo calculations journal, September 2014

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

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

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

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

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

Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian journal, February 2017

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

Fixing Jacob's ladder journal, August 2016

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

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

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

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

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

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

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

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

Linear Response Calculations of Spin Fluctuations journal, September 1998

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

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

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

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

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

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

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

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

Optical model-solution to the competition between a pseudogap phase and a charge-transfer-gap phase in high-temperature cuprate superconductors journal, May 2010

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

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

Ab initio theory and modeling of water journal, September 2017

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

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

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

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

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

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

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

Intermediate coupling model of the cuprates journal, May 2014

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

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

Exchange functionals and potentials journal, January 1996

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

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
journal, October 1996

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

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

Effect of electron correlation on the electronic structure and spin-lattice coupling of high- $T_{c}$ cuprates: Quantum Monte Carlo calculations
journal, September 2014

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

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

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

Electronic band properties and superconductivity in ${La}_{2 - y}$ $X_{y}$ ${CuO}_{4}$
journal, March 1987

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

Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian
journal, February 2017

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

Fixing Jacob's ladder
journal, August 2016

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

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

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

Superconducting phase of ${La}_{2} Cu O_{4 + δ}$ : A superconducting composition resulting from phase separation
journal, December 1988

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

Confirmation of antiferromagnetism in ${La}_{2}$ ${CuO}_{4 - y}$ with polarized neutrons
journal, July 1987

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

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

Linear Response Calculations of Spin Fluctuations
journal, September 1998

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

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

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

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

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

Observation of Covalency Effects in $K_{2}$ Cu $F_{4}$ by Critical Scattering of Neutrons
journal, August 1974

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

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

Optical model-solution to the competition between a pseudogap phase and a charge-transfer-gap phase in high-temperature cuprate superconductors
journal, May 2010

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

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

Ab initio theory and modeling of water
journal, September 2017

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

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

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

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

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

Band-theoretical study of magnetism in ${Sc}_{2}$ ${CuO}_{4}$
journal, January 1988

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

Intermediate coupling model of the cuprates
journal, May 2014

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

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

Exchange functionals and potentials
journal, January 1996

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

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