相关论文: Electronic structure of cyanocobalamin: DFT+QMC st…
Electrons at the border of localization generate exotic states of matter across all classes of strongly correlated electron materials and many other quantum materials with emergent functionality. Heavy electron metals are a model example,…
A member of the RMn$_6$Sn$_6$ rare-earth family materials, TbMn$_6$Sn$_6$, recently showed experimental signatures of the realization of a quantum-limit Chern magnet. In this work, we use quantum Monte Carlo (QMC) and density functional…
We present a study of the electronic and magnetic properties of the multiple-decker sandwich nanowires ($CP-M$) composed of cyclopentadienyl (CP) rings and 3d transition metal atoms (M=Ti to Ni) using first-principles techniques. We…
We consider an electrostatically induced square lattice of quantum dots and study the role of electron-electron correlations in the resulting electronic features of the system. We utilize the Wannier functions methodology in order to…
A quantum point contact (QPC), a narrow region separating two wider electron reservoirs, is the standard building block of sub-micron devices, such as quantum dots - small boxes of electrons, and qubits - the proposed basic elements of…
The kagome metals $A$V$_3$Sb$_5$ ($A=$ K, Cs, Rb) have become a fascinating materials platform following the discovery of many novel quantum states due to the interplay between electronic correlation, topology, and geometry. Understanding…
The strong Coulomb correlations effects in the electronic structure of magnetic Co adatom on the Pt(111) surface have been investigated. Using a realistic five d-orbital impurity Anderson model at low temperatures with parameters determined…
The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…
The Co-intercalated NbS$_2$ (Co$_{1/3}$NbS$_2$) compound exhibits large anomalous Hall conductance, likely due to the non-coplanar magnetic ordering of Co spins. In this work, we study the relation between this novel magnetism and the…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
We consider a magnetic impurity which interacts by hybridization with a system of weakly correlated electrons and determine the energy of the ground state by means of an 1/N_f expansion. The correlations among the conduction electrons are…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
A review of new developments in theoretical and experimental electronic structure investigations of half-metallic ferromagnets (HMF) is presented. Being semiconductors for one spin projection and metals for another ones, these substances…
The Periodic Anderson Model (PAM) is widely studied to understand strong correlation physics and especially the competition of antiferromagnetism and singlet formation. Quantum Monte Carlo (QMC) studies have focused both on issues such as…
Strongly correlated fractional quantum Hall liquids support fractional excitations, which can be understood in terms of adiabatic flux insertion arguments. A second route to fractionalization is through the coupling of weakly interacting…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
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…
The properties of mobile impurities in quantum magnets are fundamental for our understanding of strongly correlated materials and may play a key role in the physics of high-temperature superconductivity. Hereby, the motion of hole-like…
Electronic structures of carbides with the rocksalt structure were calculated by full potential electronic codes solving the Kohn-Sham equation. Bonding characters were analyzed by constructing tight-binding Hamiltonian based on…