Related papers: Application of a new Tight-Binding method for tran…
Exact ground states of interacting electrons on the diamond Hubbard chain in a magnetic field are constructed which exhibit a wide range of properties such as flat-band ferromagnetism and correlation induced metallic, half-metallic or…
Energy band theory is a foundational framework in condensed matter physics. In this work, we employ a deep learning method, BNAS, to find a direct correlation between electronic band structure and superconducting transition temperature. Our…
The outstanding mechanical properties of high-manganese steels (HMnS) are a result of their high strain-hardenability. That is facilitated by strong suppression of dynamic recovery, predominant planar glide, and the activation of additional…
A comprehensive study of the total energy of manganese-rich Heusler compounds using density functional theory is presented. Starting from a large set of cubic parent systems, the response to tetragonal distortions is studied in detail. We…
Edge magnetism in zigzag transition metal dichalcogenide nanoribbons is studied using a three-band tight-binding model with local electron-electron interactions. Both mean field theory and the unbiased, numerically exact determinant quantum…
Structural analysis of a layered manganese tungstate diaminoalkane hybrid series suggests that this compound forms a spin-5/2 spin-ladder structure. We use X-ray diffraction, electron microscopy and x-ray absorption spectroscopy results to…
The ground-state energy of a quantum impurity model can be calculated using the numerical renormalization group with a modified discretization scheme, with sufficient accuracy to reliably extract physical information about the system. The…
The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo results serve as quasi exact reference values. In addition to…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
We describe how we have used tight binding calculations as a quick, efficient tool to search for possible structures of Bi nanolines on Si(001). After identifying promising candidate structures, we have concentrated on these with \textit{ab…
We present a brief review of experimental and theoretical papers on studies of electron transport and magnetic properties in manganese-based compounds Mn$_2$YZ and Mn$_3$Z (Y = V, Cr, Fe, Co, Ni, etc.; Z = Al, Ge, Sn, Si, Pt, etc.). It has…
Quantum conductance calculations on the mechanically deformed monolayers of MoS$_2$ and WS$_2$ were performed using the non-equlibrium Green's functions method combined with the Landauer-B\"{u}ttiker approach for ballistic transport…
A twist between two systems offers the possibility to drastically change the underlying physical properties. To that end, we study the bandstructure of twisted moir\'e potentials in detail. At sets of commensurate twisting angles, the low…
Atomically thin metallenes are a new family of materials representing the ultimate limit of a thin free-electron gas for novel applications. Although metallene research has gained traction, limited attention has been paid to the properties…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
The tunability of the interlayer coupling by twisting one layer with respect to another layer of two-dimensional materials provides a unique way to manipulate the phonons and related properties. We refer to this engineering of phononic…
We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (i) a rewriting of the Hamiltonian into positive semidefinite form, (ii) the construction of a many-electron ground…
Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moir\'e pattern introduced by the relative twist…
We determine exactly the ground state of the one-dimensional periodic Anderson model (PAM) in the strong hybridization regime. In this regime, the low energy sector of the PAM maps into an effective Hamiltonian that has a ferromagnetic…
We report a comprehensive study on the surface structural and electronic properties of TaTe2 at room temperature. The surface structure was investigated using both low energy electron diffraction intensity versus voltage and density…