Importance of nonlocal electron correlation in the 
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 semimetal from quantum oscillations studies

Klein, Yannick; Casula, Michele; Santos-Cottin, David; Audouard, Alain; Vignolles, David; Fève, Gwendal; Freulon, Vincent; Plaçais, Bernard; Verseils, Marine; Yang, Hancheng; Paulatto, Lorenzo; Gauzzi, A.

doi:10.1103/physrevb.97.075140

Cited by 15 publications

(14 citation statements)

References 41 publications

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“…Due to the vanishing density of states at the Dirac or Weyl points, the screening of the Coulomb interaction is altered, and long-range Coulomb interaction is a crucial ingredient in the description of these materials [30]. Hence, the nodal-line semimetals exhibit strong nonlocal correlations [31,32], which are not captured by a local Hubbard U as used in DFT + U . This represents therefore an interesting potential application of our extended ACBN0 functional.…”

Section: A Zrsisementioning

confidence: 99%

“…In Refs. [31,33], it was shown that hybrid functional calculations with a fraction of exact exchange of 7% reproduce best the experimental results, compared to the standard fraction of 25% used in the HSE06 functional [34]. We employed the experimental lattice constant of 3.623 Å and we sampled the real space using a spacing of 0.3 bohrs and the Brillouin zone using a 7 × 7 × 3 kpoint grid.…”

Section: A Zrsisementioning

confidence: 99%

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Parameter-free hybridlike functional based on an extended Hubbard model: DFT+U+V

Tancogne-Dejean

Rubio

2020

Phys. Rev. B

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In this paper, we propose an energy functional at the level of DFT + U + V that allows us to compute selfconsistently the values of the onsite interaction, Hubbard U and Hund J, as well as the intersite interaction V. This functional extends the previously proposed ACBN0 functional [L. A. Agapito et al., Phys. Rev. X 5, 011006 (2015)] including both onsite and intersite interactions. We show that this ab initio self-consistent functional yields improved electronic properties for a wide range of materials, ranging from sp materials to strongly correlated materials. This functional can also be seen as an alternative general and systematic way to construct parameter-free hybrid functionals, based on the extended Hubbard model and a selected set of Coulomb integrals, and might be used to develop novel approximations. By extending the DFT + U method to materials where strong local and nonlocal interactions are relevant, this work opens the door to the ab initio study the electronic, ionic, and optical properties of a larger class of strongly correlated materials in and out of equilibrium.

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Section: A Zrsisementioning

confidence: 99%

Section: A Zrsisementioning

confidence: 99%

Parameter-free hybridlike functional based on an extended Hubbard model: DFT+U+V

Tancogne-Dejean

Rubio

2020

Phys. Rev. B

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“…The metallic end member, BaNiS 2 , is a Pauli paramagnet with the tetragonal (P 4/nmm) structure, exhibiting Ba layers alternating with layers of NiS 5 square pyramids [3]. BaNiS 2 has recently been reported to be a compensated semimetal with topological band crossings [4]. In the P 4/nmm space group, the NiS 5 square-pyramids are distorted such that the apical Ni-S bond lengths are slightly longer than the basal Ni-S lengths.…”

Section: Introductionmentioning

confidence: 99%

Structural signatures of the insulator-to-metal transition in BaCo1−xNixS2

Schueller

Miller

Zhang

et al. 2020

Phys. Rev. Materials

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The solid solution BaCo1−xNixS2 exhibits an insulator-to-metal transition close to x = 0.21. Questions of whether this transition is coupled with structural changes remain open. Here we follow the structural evolution as a function of the Ni content x using synchrotron powder X-ray diffraction and pair distribution function analyses, to reveal significant basal sulfide anion displacements occurring preferentially along the CoS5 pyramidal edges comprising the edge-connected bond network in BaCo1−xNixS2. These displacements decrease in magnitude as x increases and are nearly quenched in x = 1 BaNiS2. Density functional theory-based electronic structure calculations on x = 0 BaCoS2 suggest that these displacements arise as a dynamic first-order Jahn-Teller effect owing to partial occupancy of nominally degenerate Co 2+ dxz and dyz orbitals, leading to local structural symmetry breaking in the xy-plane of the Co-rich phases. The Jahn-Teller instability is associated with opening of a band gap that is further strengthened by electronic correlation. The Jahn-Teller effect is reduced upon increased electron filling as x → 1, indicating local structure and band filling cooperatively result in the observed insulator-to-metal transition.

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“…The Hubbard U was evaluated for the d orbitals of Zr, and limited to the nearest-neighbor interaction for the intersite V. We employed fully relativistic pseudopotentials with a 15 × 15 k-point grid and a grid spacing of 0.158 Å −1 to sample the two-dimensional Brillouin zone. More details about geometry optimization and a comparison with DFT þ U and hybrid functionals can be found in the Supplemental Material [39][40][41][42][43][44][45][46][47][48][49][50][51].…”

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confidence: 99%

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

et al. 2020

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In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near the Fermi level. The result is reduced electronic screening and enhanced correlations between Dirac quasiparticles. Here we investigate the electronic structure of ZrSiSe, by combining time-and angle-resolved photoelectron spectroscopy with ab initio density functional theory (DFT) complemented by an extended Hubbard model (DFT þ U þ V) and by time-dependent DFT þ U þ V. We show that electronic correlations are reduced on an ultrashort timescale by optical excitation of high-energy electrons-hole pairs, which transiently screen the Coulomb interaction. Our findings demonstrate an all-optical method for engineering the band structure of a quantum material.

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Importance of nonlocal electron correlation in the BaNiS2 semimetal from quantum oscillations studies

Cited by 15 publications

References 41 publications

Parameter-free hybridlike functional based on an extended Hubbard model: DFT+U+V

Parameter-free hybridlike functional based on an extended Hubbard model: DFT+U+V

Structural signatures of the insulator-to-metal transition in BaCo1−xNixS2

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

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