A hierarchical equations of motion based numerical approach is developed for accurate and efficient evaluation of dynamical observables of strongly correlated quantum impurity systems. This approach is capable of describing quantitatively Kondo resonance and Fermi-liquid characteristics, achieving the accuracy of the latest high-level numerical renormalization group approach, as demonstrated on single-impurity Anderson model systems. Its application to a two-impurity Anderson model results in differential conductance versus external bias, which correctly reproduces the continuous transition from Kondo states of individual impurity to singlet spin states formed between two impurities. The outstanding performance on characterizing both equilibrium and nonequilibrium properties of quantum impurity systems makes the hierarchical equations of motion approach potentially useful for addressing strongly correlated lattice systems in the framework of dynamical mean-field theory.
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http://dx.doi.org/10.1103/PhysRevLett.109.266403 | DOI Listing |
Acc Chem Res
January 2025
Mineralogical Society of Antwerp, Boterlaarbaan 225, 2100 Deurne, Belgium.
ConspectusWhile photochromic natural sodalites, an aluminosilicate mineral, were originally considered as curiosities, articles published in the past ten years have radically changed this perspective. It has been proven that their artificial synthesis was easy and allowed compositional tuning. Combined with simulations, it has been shown that a wide range of photochromic properties were achievable for synthetic sodalites (color, activation energy, reversibility, etc.
View Article and Find Full Text PDFNano Lett
January 2025
Department of Quantum Matter Physics, University of Geneva, 24, Quai Ernest-Ansermet, 1211 Geneva 4, Switzerland.
Tunable electronic properties in transition metal dichalcogenides (TMDs) are essential to further their use in device applications. Here, we present a comprehensive scanning tunneling microscopy and spectroscopy study of a doping-induced charge density wave (CDW) in semiconducting bulk 1T-ZrSe. We find that atomic impurities that locally shift the Fermi level () into the conduction band trigger a CDW reconstruction concomitantly to the opening of a gap at .
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Key Laboratory for Photonic and Electronic Bandgap Materials of Ministry of Education, School of Physics and Electronic Engineering, Harbin Normal University, Harbin, 150025, China.
This study theoretically investigates the defect-related electronic structure and transport properties in a device where a semiconductor bilayer SnS (BL-SnS) serves as the central scattering region and bilayer SnS with cobalt atom intercalation (Co-SnS) as the metallic electrodes. The Co-SnS/BL-SnS junction forms an ohmic contact, which is robust to defects. Low contact resistances of 52.
View Article and Find Full Text PDFACS Nano
January 2025
Department of Physics, University of Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland.
High-precision molecular manipulation techniques are used to control the distance between radical molecules on superconductors. Our results show that the molecules can host single electrons with a spin 1/2. By changing the distance between tip and sample, a quantum phase transition from the singlet to doublet ground state can be induced.
View Article and Find Full Text PDFSensors (Basel)
December 2024
Nikolaev Institute of Inorganic Chemistry SB RAS, 3 Lavrentiev Pr., 630090 Novosibirsk, Russia.
This paper presents the results of quantum-chemical modeling performed by the Density Functional-Based Tight Binding (DFTB) method to investigate the change in the band structure of hybrid materials based on carbon nanotubes and unsubstituted, tetra-, or octa-halogen-substituted zinc phthalocyanines upon the adsorption of ammonia molecules. The study showed that the electrical conductivity of these materials and its changes in the case of interaction with ammonia molecules depend on the position of the impurity band formed by the orbitals of macrocycle atoms relative to the forbidden energy gap of the hybrids. The sensor response of the hybrids containing halogenated phthalocyanines was lower by one or two orders of magnitude, depending on the number of substituents, compared to the hybrid with unsubstituted zinc phthalocyanine.
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