We implemented the charge self-consistent combination of Density Functional Theory and Dynamical Mean Field Theory (DMFT) in two full-potential methods, the Augmented Plane Wave and the Linear Muffin-Tin Orbital methods. We categorize the commonly used projection methods in terms of the causality of the resulting DMFT equations and the amount of partial spectral weight retained. The detailed flow of the Dynamical Mean Field algorithm is described, including the computation of response functions such as transport coefficients. We discuss the implementation of the impurity solvers based on hybridization expansion and an analytic continuation method for selfenergy. We also derive the formalism for the bold continuous time quantum Monte Carlo method. We test our method on a classic problem in strongly correlated physics, the isostructural transition in Ce metal. We apply our method to the class of heavy fermion materials CeIrIn5, CeCoIn5 and CeRhIn5 and show that the Ce 4f electrons are more localized in CeRhIn5 than in the other two, a result corroborated by experiment. We show that CeIrIn5 is the most itinerant and has a very anisotropic hybridization, pointing mostly towards the out-of-plane In atoms. In CeRhIn5 we stabilized the antiferromagnetic DMFT solution below 3 K, in close agreement with the experimental Néel temperature.
Topological semimetals host electronic structures with several band-contact points or lines and are generally expected to exhibit strong topological responses. Up to now, most work has been limited to non-magnetic materials and the interplay between topology and magnetism in this class of quantum materials has been largely unexplored. Here we utilize theoretical calculations, magnetotransport and angle-resolved photoemission spectroscopy to propose FeGeTe, a van der Waals material, as a candidate ferromagnetic (FM) nodal line semimetal. We find that the spin degree of freedom is fully quenched by the large FM polarization, but the line degeneracy is protected by crystalline symmetries that connect two orbitals in adjacent layers. This orbital-driven nodal line is tunable by spin orientation due to spin-orbit coupling and produces a large Berry curvature, which leads to a large anomalous Hall current, angle and factor. These results demonstrate that FM topological semimetals hold significant potential for spin- and orbital-dependent electronic functionalities.
Using transmission electron microscopy, the anomalies in resistivity and magnetic susceptibility at ~262 K in IrTe2 are found to accompany the superlattice peaks with q[over q=(1/5,0,-1/5). The wave vector is consistent with our theoretical calculation for the Fermi surface nesting vector, indicating that the ~262 K transition is of the charge-orbital density wave (DW) type. We also discovered that both Pd intercalation and substitution induce bulk superconductivity with T(c) up to ~3 K, which competes with DW in a quantum critical pointlike manner.
Geometrical constraints to the electronic degrees of freedom within condensed-matter systems often give rise to topological quantum states of matter such as fractional quantum Hall states, topological insulators, and Weyl semimetals 1-3 . In magnetism, theoretical studies predict an entangled magnetic quantum state with topological ordering and fractionalized spin excitations, the quantum spin liquid 4 . In particular, the so-called Kitaev spin model 5 , consisting of a network of spins on a honeycomb lattice, is predicted to host Majorana fermions as its excitations. By means of a combination of specific heat measurements and inelastic neutron scattering experiments, we demonstrate the emergence of Majorana fermions in single crystals of α-RuCl 3 , an experimental realization of the Kitaev spin lattice. The specific heat data unveils a two-stage release of magnetic entropy that is characteristic of localized and itinerant Majorana fermions. The neutron scattering results corroborate this picture by revealing quasielastic excitations at low energies around the Brillouin zone centre and an hour-glass-like magnetic continuum at high energies. Our results confirm the presence of Majorana fermions in the Kitaev quantum spin liquid and provide an opportunity to build a unified conceptual framework for investigating fractionalized excitations in condensed matter 1,6-8 .Quantum spin liquids (QSLs) are an unconventional electronic phase of matter characterized by an absence of magnetic longrange order down to zero temperature. They are typically predicted to occur in geometrically frustrated magnets such as triangular, kagome, and pyrochlore lattices 4 , and typically display a macroscopic degeneracy that stabilizes a topologically ordered ground state. The Kitaev QSL state arises as an exact solution of the ideal two-dimensional (2D) honeycomb lattice with bond-directional Ising-type interactions (H = J γ K S γ i S γ j ; γ = x, y, z) on the three dis-
A Dirac fermion in a topological Dirac semimetal is a quadruple-degenerate quasi-particle state with a relativistic linear dispersion. Breaking either time-reversal or inversion symmetry turns this system into a Weyl semimetal that hosts double-degenerate Weyl fermion states with opposite chiralities. These two kinds of quasi-particles, although described by a relativistic Dirac equation, do not necessarily obey Lorentz invariance, allowing the existence of so-called type-II fermions. Recent theoretical discovery of type-II Weyl fermions evokes the prediction of type-II Dirac fermions in PtSe 2 -type transition metal dichalcogenides, expecting an experimental confirmation. Here, we report an experimental realization of type-II Dirac fermions in PdTe 2 by angle-resolved photoemission spectroscopy combined with ab-initio band calculations. Our experimental finding makes the first example that has both superconductivity and type-II Dirac fermions, which turns the topological material research into a new phase.
In spintronics, two-dimensional van der Waals crystals constitute a most promising material class for long-distance spin transport or effective spin manipulation at room temperature. To realize all-vdW-material–based spintronic devices, however, vdW materials with itinerant ferromagnetism at room temperature are needed for spin current generation and thereby serve as an effective spin source. We report theoretical design and experimental realization of a iron-based vdW material, Fe4GeTe2, showing a nearly room temperature ferromagnetic order, together with a large magnetization and high conductivity. These properties are well retained even in cleaved crystals down to seven layers, with notable improvement in perpendicular magnetic anisotropy. Our findings highlight Fe4GeTe2 and its nanometer-thick crystals as a promising candidate for spin source operation at nearly room temperature and hold promise to further increase Tc in vdW ferromagnets by theory-guided material discovery.
We present the electronic characterization of single-layer 1H-TaSe grown by molecular beam epitaxy using a combined angle-resolved photoemission spectroscopy, scanning tunneling microscopy/spectroscopy, and density functional theory calculations. We demonstrate that 3 × 3 charge-density-wave (CDW) order persists despite distinct changes in the low energy electronic structure highlighted by the reduction in the number of bands crossing the Fermi energy and the corresponding modification of Fermi surface topology. Enhanced spin-orbit coupling and lattice distortion in the single-layer play a crucial role in the formation of CDW order. Our findings provide a deeper understanding of the nature of CDW order in the two-dimensional limit.
We present cluster-DMFT (CTQMC) calculations based on a downfolded tight-binding model in order to study the electronic structure of vanadium dioxide (VO 2 ) both in the low-temperature (M 1 ) and high-temperature (rutile) phases. Motivated by the recent efforts directed towards tuning the physical properties of VO 2 by depositing films on different supporting surfaces of different orientations we performed calculations for different geometries for both phases. In order to investigate the effects of the different growing geometries we applied both contraction and expansion for the lattice parameter along the rutile c-axis in the 3-dimensional translationally invariant systems miming the real situation. Our main focus is to identify the mechanisms governing the formation of the gap characterizing the M 1 phase and its dependence on strain. We found that the increase of the band-width with compression along the axis corresponding to the rutile c-axis is more important than the Peierls bonding-antibonding splitting.PACS numbers: 71.15. Ap, 71.27.+a, 71.30.+h, 1 arXiv:1005.0886v1 [cond-mat.str-el]
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.