Related papers: First principles perspective on the microscopic mo…

We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of…

Samples consisting of one ferromagnetic and one diamagnetic component which are immiscible at the thermodynamic equilibrium (Co-Cu, Fe-Cu, Fe-Ag) are processed by high-pressure torsion at various compositions. The received microstructures…

The $J_1-J_2$ spin chain model with nearest neighbor $J_1$ and next nearest neighbor anti-ferromagnetic $J_2$ interaction is one of the most popular frustrated magnetic models. This model system has been extensively studied theoretically…

The intrinsic equivalence between electron spin and qubit offers a natural foundation for quantum simulations of magnetic materials. However, incorporating magnetocrystalline anisotropy (MCA), a key feature of real magnets, remains a major…

We investigate the dynamical quadrupole structure factor of a spin-1/2 $J_{1}$-$J_{2}$ Heisenberg chain with competing ferromagnetic $J_{1}$ and antiferromagnetic $J_{2}$ in a magnetic field by exploiting density-matrix renormalization…

The quasi-one-dimensional helimagnet LiCu2O2 was studied by single crystal inelastic neutron scattering. The dispersion relation of spin wave excitations was measured in the vicinity of the principal magnetic Bragg reflection. A spin wave…

The spectral properties of the spin-1/2 Heisenberg antiferromagnet on an anisotropic triangular lattice in a magnetic field are investigated using a weak-interchain-coupling approach combined with exact solutions of a chain. Dominant modes…

We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a background potential were investigated. Spin-polarized calculations…

We report on the microscopic model of the recently synthesized one-dimensional quantum magnet (NO)Cu(NO3)3. Applying density functional theory band structure calculations, we obtain a leading antiferromagnetic exchange coupling J ~ 200 K,…

The structure and the magnetic properties of layered Li3Cu2SbO6 are investigated by powder X-ray diffraction, static susceptibility, and electron spin resonance studies up to 330 GHz. The XRD data experimentally verify the space group C2/m…

Manganese ferrite (MnFe2O4) and copper doped manganese ferrite (Mn0.75Cu0.25Fe2O4) soft materials were synthesized through solid-state sintering method. The phase purity and quality were confirmed from x-ray diffraction patterns. Then the…

This paper describes atomistic simulations of deformation and fracture of Al reinforced with carbon nanotubes (CNTs). We use density functional theory (DFT) to understand the energetics of Al-graphene interfaces and gain reference data for…

In this paper the first principle noncollinear transport calculation for Cu/Co(111) including interfacial spin-flipping was performed. We modeled spin-flipping at the interface by assuming a noncollinear magnetic structure with random…

Single crystal neutron diffraction, inelastic neutron scattering and electron spin resonance experiments are used to study the magnetic structure and spin waves in Pb$_2$VO(PO$_4$)$_2$, a prototypical layered $S=1/2$ ferromagnet with…

We investigate the one-dimensional Ising model with long-range interactions decaying as $1/r^{1+s}$. In the critical regime, for $1/2 \leq s \leq 1$, this system realizes a family of nontrivial one-dimensional conformal field theories…

A new method to calculate spectroscopic properties of deformed nuclei is proposed: configuration interaction on top of projected density functional theory (CI-PDFT). The general concept of this approach is discussed in the framework of…

Theoretycal results on the magnetization and susceptibility of a Heisenberg diluted antiferromagnet in the square lattice are given. The models considered have two exchange constants (J1-J2 and J1-J3) of which the second is much smaller…

Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study…

We present an inelastic neutron scattering investigation of Li2CuO2 detecting the long sought quasi-1D magnetic excitations with a large dispersion along the CuO2-chains studied up to 25 meV. The total dispersion is governed by a…

We report on a comprehensive characterization of the newly synthesized Cu$^{2+}$-based molecular magnet [Cu(pz)$_2$(2-HOpy)$_2$](PF$_6$)$_2$ (CuPOF), where pz = C$_4$H$_4$N$_2$ and 2-HOpy = C$_5$H$_4$NHO. From a comparison of theoretical…