Related papers: Competition between structural distortion and magn…
Whether spin-independent Coulomb interaction can be the origin of a realistic ferromagnetism in an itinerant electron system has been an open problem for a long time. Here we study a class of Hubbard models on decorated lattices, which have…
In a Hartree-Fock picture, itinerant ferromagnetism results from a competition between kinetic and exchange energy, with the magnetized state being favored at large interaction strength. In a recent paper \cite{spings} we showed that in…
The site- and bond-dilution effects of the nonmagnetic ground state of a two-dimensional $S=1/2$ antiferromagnetic Heisenberg model, coupled with the lattice distortions on a square lattice, are investigated by performing quantum Monte…
We study the emergence of magnetism and its interplay with structural properties in a two dimensional molecular crystal of cyclacenes, using density functional theory (DFT). Isolated cyclacenes with an even number of fused benzenes host two…
The structural, electronic, and magnetic properties of Gd@C_82 endohedral metallofullerene have been studied by employing on-site correlation corrected, scalar-relativistic and full-relativistic density functional theory within the local…
The ground state of frustrated (antiferromagnetic) triangular molecular magnets is characterized by two total-spin $S =1/2$ doublets with opposite chirality. According to a group theory analysis [M. Trif \textit{et al.}, Phys. Rev. Lett.…
We study exchange interactions in iron and nickel within the DFT+DMFT approach with density-density and SU(2) symmetric Coulomb interaction. In particular, we analyze the representation of exchange interactions through the electron…
We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite ($\beta$-MnO$_2$) using conventional and extended Hubbard-corrected density-functional theory (DFT+$U$ and DFT+$U$+$V$). The…
First principles density functional theory based calculations have been carried out to predict the effects of Mn replacement by Fe and Cr on electronic as well as magnetic properties of Pt$_{2}$MnGa as well as Ni$_{2}$MnGa. All the…
We perform a theoretical study of the electronic structure and magnetic properties of the prototypical magnetic MAX-phase Mn$_2$GaC with the main focus given to the origin of magnetic interactions in this system. Using the density…
We discuss the transition strength between the disordered ground state and the basic low-lying triplet excitation for interacting dimer materials by presenting theoretical calculations and series expansions as well as inelastic neutron…
Electronic Coulomb excitations in monolayer silicene are investigated by using the Lindhard dielectric function and a newly developed generalized tight-binding model (G-TBM). G-TBM simultaneously contains the atomic interactions, the…
Using spin-polarized scanning tunneling microscopy and density functional theory we demonstrate the occurrence of a novel type of noncollinear spin structure in Rh/Fe atomic bilayers on Ir(111). We find that higher-order exchange…
Flat band moir\'e graphene systems have emerged as a quintessential platform to investigate correlated phases of matter. A plethora of interaction-driven ground states have been proposed, and yet despite extensive experimental effort, there…
We employ the dynamical mean-field approximation to study the magnetic properties of a model relevant for the dilute magnetic semiconductors. Our model includes the spin-orbit coupling on the hole bands, the exchange interaction, and the…
In this work we study the competition or coexistence between charge density wave (CDW) and superconductivity (SC) in a two-band model system in a square lattice. One of the bands has a net attractive interaction ($J_d$) that is responsible…
The influence of Coulomb interaction on transport properties of spinless electrons in small disordered two dimensional systems is studied within a tight binding model. Spatial correlations, inverse participation ratio, and multifractal…
Recent experiments have shown that C60 can be positively field-doped. In that state, fullerene exhibits a higher resistivity and a higher superconducting temperature than the corresponding negatively doped state. A strong intramolecular…
We consider holes confined to Ge/Si core/shell nanowires subject to strong Rashba spin-orbit interaction and screened Coulomb interaction. Such wires can, for instance, serve as host systems for Majorana bound states. Starting from a…
We make a comparison between the energy levels of the hydrogen atom, calculated by using standard methods, and that by using a modified Coulomb potential due to the interaction between the magnetic moments of the proton and electron. In…