Related papers: First principles perspective on the microscopic mo…

A systematic inelastic neutron scattering study of the superexchange interaction in three different undoped monolayer cuprates (La_2CuO_4, Nd_2CuO_4 and Pr_2CuO_4) has been performed using conventional triple axis technique. We deduce the…

We analyze deep inelastic scattering at small Bjorken x, using the approximate conformal invariance of QCD at high energies. Hard pomeron exchanges are resummed eikonally, restoring unitarity at large values of the phase shift in the dual…

Twisted structures of chiral cubic ferromagnetics MnSi and Cu$_2$OSeO$_3$ can be described both in the frame of the phenomenological Ginzburg-Landau theory and using the microscopical Heisenberg formalism with a chirality brought in by the…

Using the structural data of the La2CuO4 compound both in the low temperature tetragonal phase and in the isotropic phase we have derived an effective t-J model with hoppings t and superexchange interactions J extended up to fourth and…

Transition-metal compounds represent a fascinating playground for exploring the intricate relationship between structural distortions, electronic properties, and magnetic behaviour, holding significant promise for technological…

We study the effect of interface disorder on the spin-dependent interface resistances of Co/Cu, Fe/Cr and Au/Ag multilayers using a newly developed method for calculating transmission matrices from first-principles. The efficient…

We calculate the Heisenberg exchange J in the quasi-2D antiferromagnetic cuprates La2CuO4, YBa2Cu3O6, Nd2CuO4 and Sr2CuO2Cl2. We apply all-electron (MC)SCF and non-orthogonal CI calculations to [Cu2O11]18-, [Cu2O9]14-, [Cu2O7]10- and…

We investigate weakly coupled spin-1/2 ladders in a magnetic field. The work is motivated by recent experiments on the compound (C5H12N)2CuBr4 (BPCB). We use a combination of numerical and analytical methods, in particular the density…

Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains…

In this paper, we develop an explicit model to predict the DC electrical behavior in ultra-thin surrounding gate junctionless nanowire FET. The proposed model takes into account 2D electrical and geometrical confinements of carrier charge…

The $t-U-V-J$ model is used to describe the positions of the experimental peaks associated with commensurate and incommensurate structure of the magnetic susceptibility probed by neutron scattering in cuprate compounds. Assuming that the…

We study the quantum spin-1/2 Heisenberg model in two dimensions, interacting through a nearest-neighbor antiferromagnetic exchange ($J$) and a ferromagnetic dipolar-like interaction ($J_d$), using double-time Green's function, decoupled…

We study the spin dynamics in a 3D quantum antiferromagnet on a face-centered cubic (FCC) lattice. The effects of magnetic field, single-ion anisotropy, and biquadratic interactions are investigated using linear spin wave theory with spins…

Parametric correlations are studied in several classes of covariant density functional theories (CDFTs) using a statistical analysis in a large parameter hyperspace. In the present manuscript, we investigate such correlations for two…

$\alpha$-RuCl$_3$ is a candidate Kitaev material that exhibits zigzag antiferromagnetic ordering below 7 K. One contentious issue regarding this material is its bulk structure in the low-temperature phase. Recently, it has become generally…

We use resonant inelastic x-ray scattering (RIXS) at the Cu L$_3$ edge to measure the charge and spin excitations in the "half-stuffed" Cu--O planes of the cuprate antiferromagnet Ba$_2$Cu$_3$O$_4$Cl$_2$. The RIXS line shape reveals…

We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…

The symmetric (Heisenberg) exchange interaction is fundamental to magnetism and assumes critical importance in designing magnetic materials for novel emergent phenomena and device applications. However, quantifying exchange is extremely…

The synergy between high-resolution rotational spectroscopy and quantum-chemical calculations is essential for exploring future detection of molecules, especially when spectroscopy parameters are not available yet. By using highly…

We report on results from high-energy spectroscopic measurements on CeFe2, a system of particular interest due to its anomalous ferromagnetism with an unusually low Curie temperature and small magnetization compared to the other rare…