Antiferromagnetic ground state of 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>La</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>CuO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>
: A parameter-free 
<i>ab initio</i>
 description

Lane, Christopher; Furness, James W.; Buda, Ioana; Zhang, Yubo; Markiewicz, R. S.; Barbiellini, B.; Sun, Jianwei; Bansil, Arun

doi:10.1103/physrevb.98.125140

Cited by 102 publications

(71 citation statements)

References 70 publications

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“…64 Moreover, a set of calculations were repeated with the strongly constrained and appropriately normed (SCAN) meta-GGA functional, 65 which is a more precise XC scheme obeying the 17 known exact constraints. SCAN typically produces superior results compared to most GGA functionals [66][67][68][69][70][71] including the case of pure graphene, 72 and also our tests on different graphene adatoms 73 support this trend. Moreover, Black-Schaffer 29 has demonstrated that electron correlation effects play an important role in the coupling of magnetic impurity moments in graphene.…”

Section: A Computational Detailssupporting

confidence: 60%

Gate-tunable magnetism of C adatoms on graphene

et al. 2019

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We have performed density functional theory calculations of graphene decorated with carbon adatoms, which bind at the bridge site of a C-C bond. Earlier studies have shown that the C adatoms have magnetic moments and have suggested the possibility of ferromagnetism with high Curie temperature. Here we propose to use a gate voltage to fine tune the magnetic moments from zero to 1 µB while changing the magnetic coupling from antiferromagnetism to ferromagnetism and again to antiferromagnetism. These results are rationalized within the Stoner and RKKY models. When the SCAN meta-GGA correction is used, the magnetic moments for zero gate voltage are reduced and the Stoner band ferromagnetism is slightly weakened in the ferromagnetic region.

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Section: A Computational Detailssupporting

confidence: 60%

Gate-tunable magnetism of C adatoms on graphene

et al. 2019

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“…These findings are consistent with previous LDA [18], GGA [24], DFT+U [44], and LDA+DMFT [30] studies. We note that the 3d x 2 −y 2 band bears a striking resemblance to the corresponding band in cuprates [36], except for a shift of the VHS energy between Γ and Z planes in the Brillouin zone. The shifting of the VHS from below to above the find all the Ni bands to be relatively unchanged, except for significant hybridization between the Nd 4f -electrons and Ni 3d x 2 −y 2 orbitals.…”

Section: Resultsmentioning

confidence: 62%

“…In line with this, the estimated values of the Hubbard U are close to those commonly found in the cuprates, while Hund J H varies for different Nd magnetic sublattice. In contrast, we find the the intralayer nearestneighbor exchange coupling J approximately one half as large as that in La 2 CuO 4 [36]. Lastly, the 4f -electrons play an important role in modifying the Fermi surfaces.…”

Section: Introductionmentioning

confidence: 53%

“…In this article, we present a systematic study of the electronic and magnetic structures of both LaNiO 2 and NdNiO 2 using the strongly-constrained-appropriatelynormed (SCAN) density functional [35] with spin-orbit coupling to examine effects of the f -electron physics. The SCAN functional has a proven track record of accurately modeling many correlated materials families including the cuprates [36][37][38][39][40], iridates [41], and ABO 3 materials [42]. In particular, SCAN accurately predicts the f -band splitting in SmB 6 in good accord with experimental values [43].…”

Section: Introductionmentioning

confidence: 99%

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f-Electron and Magnetic Ordering Effects in Nickelates LaNiO2 and NdNiO2: Remarkable Role of The Cuprate-Like 3dx2-y2 Band

Sun

Zhang

Singh

et al. 2020

Preprint

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Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed interest in understanding the nature of high-temperature superconductivity more generally. The low-energy electronic structure of the parent compound NdNiO2, the role of electronic correlations in driving superconductivity, and the possible relationship betweeen the cuprates and the nickelates are still open questions. Here, by comparing LaNiO2 and NdNiO2 systematically within a parameter free density functional framework, all-electron first-principles framework, we reveal the role Nd 4f-electrons in shaping the ground state of pristine NdNiO2. Strong similarities are found between the electronic structures of LaNiO2 and NdNiO2, except for the effects of the 4f-electrons. Hybridization between the Nd 4f and Ni 3d orbitals is shown to significantly modify the Fermi surfaces of various magnetic states. In contrast, the competition between the magnetically ordered phases depends mainly on the gaps in the Ni dx2-y2 band, so that the ground state in LaNiO2 and NdNiO2 turns out to be striking similarity to that of the cuprates. The d - p band-splitting is found to be much larger while the intralayer 3d ion-exchange coupling is smaller in the nickelates compared to the cuprates. Our estimated value of the on-site Hubbard U is similar to that in the cuprates, but the value of the Hund's coupling JH is found to be sensitive to the Nd magnetic moment. The exchange coupling J in NdNiO2 is only half as large as in the curpates, which may explain why Tc in the nickelates is half as large as the cuprates.

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“…It turns out that such systems are already in the focus of intensive scientific research because of their exceptional properties. Let us mention just a few: carbyne, a material stronger than graphene, Kagome lattices, interesting for their exotic topological states, and copper‐oxide planes relevant for high‐temperature superconductivity.…”

Section: Discussionmentioning

confidence: 99%

Symmetry‐Based Electron–Phonon Decoupling and Jahn–Teller Theorem Violation in Specific Crystalline Structures

Milošević

Nikolić

Damnjanović

2019

Physica Status Solidi (b)

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There is a special class of crystalline structures which, in the first‐order perturbation theory, allow for the electronic system to be decoupled from the phonon degrees of freedom. Such systems and electronic states are identified on the basis of symmetry and group theory. To arise such electron–phonon decoupling, three general symmetry‐based conditions are to be satisfied. By giving clear formulation of these criteria, a recipe for engineering the configurations with electron–phonon coupling deficiency is presented. The Jahn–Teller theorem validity is also discussed and it is shown that breakdown of the theorem in any dimension is possible, that is, there are specific configurations of molecules, polymers, layers, and 3D crystals, whose total energy is optimized by hosting a ground electronic state that is orbitally degenerate.

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Antiferromagnetic ground state of La2CuO4 : A parameter-free ab initio description

Cited by 102 publications

References 70 publications

Gate-tunable magnetism of C adatoms on graphene

Gate-tunable magnetism of C adatoms on graphene

f-Electron and Magnetic Ordering Effects in Nickelates LaNiO2 and NdNiO2: Remarkable Role of The Cuprate-Like 3dx2-y2 Band

Symmetry‐Based Electron–Phonon Decoupling and Jahn–Teller Theorem Violation in Specific Crystalline Structures

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