Rare-earth pnictides and chalcogenides from first-principles

Petit, L.; Szotek, Z.; Lüders, M.; Svane, A.

doi:10.1088/0953-8984/28/22/223001

Cited by 26 publications

(15 citation statements)

References 184 publications

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“…Besides stabilizing the crystal structure it turns out that the electropositive ion (which in our work is La, Ce or Pr) also gives rise to novel electronic states 2 and improved thermoelectric properties 24 . Considering the complex crystal structure and the fact that usually f -electron systems pose challenges for DFT methods 30,31 we confirm the robustness of our main results, by carrying out an extensive study under various theoretical scenarios such as DFT+SOC and DFT+SOC+U with the f -electrons treated as core or valence electrons. Among our goals is to understand the changes in the electronic structure and Fermi surface (FS) topology and its character, as we progress from La to Ce and Pr, possessing, respectively, 0, 1, and 2 f -electrons in their pure elemental states.…”

Section: Introductionsupporting

confidence: 75%

First-principles study of the electronic structure and the Fermi surface in rare-earth filled skutterudites RPt4Ge12

et al. 2019

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Experiments on rare-earth filled skutterudites demonstrate an intriguing array of thermodynamic, transport and superconducting properties, and bring to fore theoretical challenges posed by f-electron systems. First principle calculations based density functional theory and its extensions for strongly correlated systems such as the Hubbard U correction, provide valuable information about electronic structure that can be used to understand experiments. We present a comprehensive study of the electronic structure and Fermi surface of a series of rare earth filled skutterudites, RPt4Ge12 (where R = La, Ce, Pr), aimed at shedding light on: consequences of progressive increase of f-orbital occupancy in the series; the effects of the Hubbard parameter U; the Fermi surfaces, band structures and densities of states. The calculated Fermi surfaces may be relevant to the question of multi-band versus single-band superconductivity. Computed densities of states qualitatively explain the available resonant photoemission spectroscopy experiments, and (together with available specific heat measurements) provide estimates of the effective masses. We also show the existence of pseudogaps in the total density of states which may be relevant for the thermoelectric properties of these systems.

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Section: Introductionsupporting

confidence: 75%

First-principles study of the electronic structure and the Fermi surface in rare-earth filled skutterudites RPt4Ge12

et al. 2019

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“…The electronic and magnetic properties of RE-V have long been studied both experimentally [16][17][18] and by theory. 13,[19][20][21] There have been notable contradictions in the experimental characterization of the electronic properties of these materials. Early measurements of electrical resistivity have shown metallic as well as semiconducting behavior, 22 while optical measurements have shown signs of a semiconducting band gap.…”

Section: Introductionmentioning

confidence: 99%

Hybrid functional calculations of electronic structure and carrier densities in rare-earth monopnictides

2020

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The structural parameters and electronic structure of rare-earth pnictides are calculated using density functional theory (DFT) with the Heyd, Scuseria, and Ernzerhof (HSE06) screened hybrid functional. We focus on RE-V compounds, with RE=La, Gd, Er, and Lu, and V=As, Sb, and Bi, and analyze the effects of spin-orbit coupling and treating the RE 4f electrons as valence electrons in the projector augmented wave approach. The results of HSE06 calculations are compared with DFT within the generalized gradient approximation (DFT-GGA) and other previous calculations.We find that all these RE-V compounds are semimetals with electron pockets at the X point and hole pockets at Γ. Whereas in DFT-GGA the carrier density is significantly overestimated, the computed carrier densities using HSE06 is in good agreement with the available experimental data.

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“…Recently, the family of rare earth monopnictides LnX (where, Ln is a rare earth element and X = As, Sb, Bi) have attracted great attention in the scientific community [1][2][3][4][5][6][7][8][9][10][11][12][13] because of having remarkable signatures of extremely large magnetoresistance (XMR) [3][4][5]7,9,10] and superconductivity [1,8]. Some LnX compounds like LaBi, CeBi, etc.…”

Section: Introductionmentioning

confidence: 99%

First principles investigation of topological phase in XMR material TmSb under hydrostatic pressure

Wadhwa

Kumar

Shukla

et al. 2019

J. Phys.: Condens. Matter

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In this article, we report emergence of topological phase in XMR material TmSb under hydrostatic pressure using first principles calculations. We find that TmSb, a topologically trivial semimetal, undergoes a topological phase transition with band inversion at X point without breaking any symmetry under a hydrostatic pressure of 12 GPa. At 15 GPa, it again becomes topologically trivial with band inversion at Γ as well as X point. We find that the pressures corresponding to the topological phase transitions are far below the pressure corresponding to structural phase transition at 25.5 GPa. The reentrant behaviour of topological quantum phase with hydrostatic pressure would help in finding a correlation between topology and XMR effect through experiments.

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Rare-earth pnictides and chalcogenides from first-principles

Cited by 26 publications

References 184 publications

First-principles study of the electronic structure and the Fermi surface in rare-earth filled skutterudites RPt4Ge12

First-principles study of the electronic structure and the Fermi surface in rare-earth filled skutterudites RPt4Ge12

Hybrid functional calculations of electronic structure and carrier densities in rare-earth monopnictides

First principles investigation of topological phase in XMR material TmSb under hydrostatic pressure

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