相关论文: Cation Dependence of the Electronic States in Mole…
Within the two-band model of superconductivity, we study the dependence of the critical temperature Tc and of the isotope exponent alpha in the proximity to an electronic topological transition (ETT). The ETT is associated with a 3D-2D…
We study ground state properties and particle excitation spectra across a commensurate charge density wave transition in a system of strongly interacting fermions, using series expansion methods and mean-field theory. We consider a…
Mott insulators are commonly pictured with electrons localized on lattice sites. Their low-energy degrees of freedom involve spins only. Here we observe emerging charge degrees of freedom in a molecule-based Mott insulator…
Finding suitable p-type dopants, as well as reliable doping and characterization methods for the emerging wide bandgap semiconductor $\beta$-$Ga_2O_3$ could strongly influence and contribute to the development of the next generation of…
Quantum entanglement effects between the electronic spin and charge degrees of freedom are examined in an organic molecular solid, termed a dimer-Mott insulating system, in which molecular dimers are arranged in a crystal as fundamental…
We perform a first principles band calculation for quasi-two-dimensional organic superconductors $\beta$-(BDA-TTP)$_{2}$I$_{3}$ and $\beta$-(BDA-TTP)$_{2}$SbF$_{6}$. The first principles band structures between the I$_{3}$ and SbF$_{6}$…
In quantum magnetism spin dimers are typically associated with spin-singlet states. To date, $triplet$ $dimerization$ has not been observed in any 3D or quasi-2D material. With this in mind we here discuss the electronic structure of the…
Optical conductivity spectra of single crystals of Ca_1-xSr_xVO_3 have been studied to elucidate how the electronic behavior depends on the strength of the electron correlation without changing the nominal number of electrons per vanadium…
Subwavelength ring-shaped structures of quantum emitters exhibit outstanding radiation properties and are useful for antennas, excitation transport, and storage. Taking inspiration from the oligomeric geometry of biological light-harvesting…
We consider two-dimensional systems of point particles located on rectangular lattices and interacting via pairwise potentials. The goal of this paper is to investigate the phase transitions (and their nature) at fixed density for the…
The correct definition of the conductance of finite systems implies a connection to the system of the massive ideal leads. Influence of the latter on the properties of the system appears to be rather essential and is studied below on the…
The embedding method for the calculation of the conductance through interacting systems connected to single channel leads is generalized to obtain the full complex transmission amplitude that completely characterizes the effective…
In this work we study the single-qubit quantum state transfer in uniform long-range spin XXZ systems in high-dimensional geometries. We consider prototypical long-range spin exchanges that are relevant for experiments in cold atomic…
We study the electronic structure of delafossite PtCoO$_2$ to elucidate its extremely small resistivity and high mobility. The band exhibits steep dispersion near the Fermi level despite the fact that it is formed mainly by Pt $d$ orbitals…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
This thesis describes the development of the density matrix embedding theory (DMET) and its applications to lattice strongly correlated electron problems, including a review of DMET theory and algorithms (Ch 2), investigation of finite size…
Using a tight-binding model, we theoretically examine the anisotropic conductivity of the nodal line semimetal of a three-dimensional Dirac electron in a single-component molecular conductor [Pd(dddt)$_2$], which consists of four molecules…
We explore the electrodynamic coupling between a plane wave and an infinite two-dimensional periodic lattice of magneto-electric point scatterers, deriving a semi-analytical theory with consistent treatment of radiation damping,…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…