Accurate first-principles description of the antiferromagnetic state of La<sub>2</sub>CuO<sub>4</sub>

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APS March Meeting 2018

Volume 63, Number 1

Monday–Friday, March 5–9, 2018; Los Angeles, California

Session F21: First Principles Design of Magnetic Oxides

11:15 AM–2:15 PM, Tuesday, March 6, 2018
LACC Room: 309

Sponsoring Units: GMAG DMP DCOMP
Chair: Turan Birol, Univ of Minnesota - Twin Cities

Abstract ID: BAPS.2018.MAR.F21.4

Abstract: F21.00004 : Accurate first-principles description of the antiferromagnetic state of La₂CuO₄

12:15 PM–12:27 PM

Abstract

Presenter:

Christopher Lane
(Physics, Northeastern University)

Authors:

Christopher Lane
(Physics, Northeastern University)

James Furness
(Physics, Tulane University)

Ioana Buda
(Physics, Northeastern University)

Yubo Zhang
(Physics, Tulane University)

Robert Markiewicz
(Physics, Northeastern University)

Bernardo Barbiellini
(Physics, LUT/Northeastern University)

Jianwei Sun
(Physics, Tulane University)

Arun Bansil
(Physics, Northeastern University)

We show how an accurate first-principles treatment of the antiferromagnetic (AFM) state of La₂CuO₄ can be obtained without invoking any free parameters such as the Hubbard U. Both the magnitude and alignment of our theoretically predicted magnetic moment of 0.495 µ_B on Cu-sites along the (100) direction are in excellent accord with experimental results. The computed values of the AFM band gap (1 eV) and the exchange-coupling (-138 meV) match the corresponding experimental values. The magnetic form factor obtained from neutron scattering experiments is also well described by our calculations. Our study opens a new pathway for first-principles investigations of electronic structures and phase diagrams of cuprates and other complex materials.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2018.MAR.F21.4

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Bulletin of the American Physical Society

APS March Meeting 2018

Volume 63, Number 1

Monday–Friday, March 5–9, 2018; Los Angeles, California

Session F21: First Principles Design of Magnetic Oxides

Abstract: F21.00004 : Accurate first-principles description of the antiferromagnetic state of La2CuO4

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Authors:

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Abstract: F21.00004 : Accurate first-principles description of the antiferromagnetic state of La₂CuO₄