Related papers: A complete description of the magnetic ground stat…
Rhombohedral or ABC stacked multilayer graphene hosts a correlated magnetic ground state at charge neutrality, making it one of the simplest systems to investigate strong electronic correlations. We investigate this ground state in…
We study the influence of on-site disorder on the magnetic properties of the ground state of the infinite U 1D Hubbard model. We find that the ground state is not ferromagnetic. This is analyzed in terms of the algebraic structure of the…
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…
To explore the formation of noncollinear magnetic configurations in materials with strongly correlated electrons, we derive a noncollinear LSDA+$U$ model involving only one parameter $U$, as opposed to the difference between the Hubbard and…
The spin-spiral (SS) type of magnetization is studied with the Hubbard model. Consideration of noncollinearity of the magnetic moments results in a phase diagram which consists of regions of the SS and paramagnetic states depending on the…
Noncollinear magnetic states in clusters are studied by using the single-band Hubbard Hamiltonian. The unrestricted Hartree-Fock (UHF) approximation is considered without imposing any symmetry constraints neither to the size or orientation…
Spin-orbit coupling and breaking of inversion symmetry are necessary ingredients to enable a pure spin current-based manipulation of the magnetization via the spin-orbit torque effect. Currently, magnetic insulator oxides with…
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…
We present a first principles LSDA+U study of the magnetic coupling constants in the spinel magnets CoCr_2O_4 and MnCr_2O_4. Our calculated coupling constants highlight the possible importance of AA interactions in spinel systems with…
Theoretically, various physical properties of AV$_{2}$O$_{4}$ (A=Zn, Cd and Mg) spinels have been extensively studied for last 15 years. Besides of this, no systematic comparative study has been done for these compounds, where the material…
In order to search for the magnetic ground state of surface nanostructures we extended first principles adiabatic spin dynamics to the case of fully relativistic electron scattering. Our method relies on a constrained density functional…
We study the exchange constants of MnV$_2$O$_4$ using magnetic force theorem and local spin density approximation of density functional theory supplemented with a correction due to on-site Hubbard interaction U. We obtain the exchanges for…
We study localized modes on a single magnetic impurity positioned in the bulk or at the surface of a one-dimensional chain, in the presence of a magnetic field $B$ acting at the impurity site. The strong on-site nonlinear interaction $U$…
We have investigated the orbital states of the orbital-glassy (short-range orbital ordered) spinel vanadate Co$_{1.21}$V$_{1.79}$O$_{4}$ using x-ray absorption spectroscopy (XAS), x-ray magnetic circular dichroism (XMCD), and subsequent…
Using numerical techniques we study the zero temperature properties of a substitutional magnetic impurity in a one-dimensional correlated system described by the Hubbard model with repulsive interaction $U$. We find that, while the static…
By applying tight binding model of adatoms in graphene, we study theoretically the localized aspects of the interaction between transition metal atoms and graphene. Considering the electron-electron interaction by adding a Hubbard term in…
We explore magnetic behavior of kagome francisites Cu3Bi(SeO3)2O2X (X = Cl and Br) using first-principles calculations. To this end, we propose an approach based on the Hubbard model in the Wannier functions basis constructed on the level…
Rutile RuO$_2$ has attracted great interest recently, as its magnetic ground state remains controversial. Experimental studies have reported either nonmagnetic or altermagnetic (AM) ground states in different crystalline samples of RuO$_2$,…
The A-site spinel material, CoAl2O4, is a physical realization of the frustrated diamond-lattice antiferromagnet, a model in which is predicted to contain unique incommensurate or `spin-spiral liquid' ground states. Our previous…
The orbital and spin magnetic moments, and the X-ray-magnetic circular-dichroism (XMCD) spectra at the $M_{4,5}$ edges of the U atoms in a UAs/Co multilayer and in an $\alpha$-U film are calculated within the framework of the…