Related papers: Density functional study of the magnetic propertie…

Using the newly introduced theory of finite-temperature reduced density matrix functional theory, we apply the first-order approximation to the homogeneous electron gas. We consider both collinear spin states as well as symmetry broken…

Type-II multiferroics, in which the magnetic order breaks inversion symmetry, are appealing for both fundamental and applied research due their intrinsic coupling between magnetic and electrical orders. Using first-principles calculations…

Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…

Octahedral Fe$^{2+}$ molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an…

The correct interpretation of magnetic properties in the weak-exchange regime has remained a challenging task for several decades. In this regime, the effective exchange interaction between local spins is quite weak, of the same order of…

The charge delocalization error, besides nondynamic correlation, has been a major challenge to density functional theory. Contemporary functionals undershoot the dissociation of symmetric charged dimers A2+, a simple but stringent test,…

Altermagnets host an array of magnetic multipoles, which are often visualized and studied in the reciprocal space. In the real space, the relative phase of the multipoles of the spin-density around atoms determines whether a system is an…

With density functional theory, studied are the local magnetic moments in Fe-Al alloys depending on concentration and Fe nearest environment. At zero temperature, the system can be in different states: ferromagnetic, antiferromagnetic and…

Organometallic clusters based on transition metal atoms are interesting because possible applications in spintronics and quantum information. In addition to the enhanced magnetism at the nanoscale, the organic ligands may provide a natural…

We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the spin noncollinearity and the canonical ensemble to the…

Motivated by recent inelastic neutron scattering experiment we examine magnetic properties of LiV2O4. We consider a model which describes the half-filled localized A1g spins interacting via frustrated antiferromagnetic Heisenberg exchange…

We present a joint experimental and theoretical characterization of the magnetic properties of coordination clusters with an antiferromagnetic core of four magnetic ions. Two different compounds are analyzed, with Co and Mn ions in the…

We present a novel functional for spin density functional theory aiming at the description of non-collinear magnetic structures. The construction of the functional employs the spin-spiral-wave state of the uniform electron gas as reference…

The spin polarization (P) of high-density InSb two-dimensional electron systems (2DESs) has been measured using both parallel and tilted magnetic fields. P is found to exhibit a superlinear increase with the total field B. This P-B…

We numerically study the magnetization of small metallic clusters. The magnetic susceptibility is enhanced for lower electronic densities due to the stronger influence of electron-electron interactions. The magnetic susceptibility…

The swept-field experiments on magnetic molecular solids such as \Fe8 are studied using Monte Carlo simulations. A kinetic equation is developed to understand the phenomenon. It is found that the simulations provide a quantitatively…

We present a multi-scale computational approach that combines atomistic spin models with the cluster multipole (CMP) method. The CMP method enables a systematic and accurate generation of complex non-collinear magnetic structures using…

The odd-odd 54;56;58;60;62;64Mn isotopes (Z = 25) were studied using bunched-beam collinear laser spectroscopy at ISOLDE, CERN. From the measured hyperfine spectra the spins and magnetic moments of Mn isotopes up to N = 39 were extracted.…

A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…

In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi\(_2\)Te\(_4\) (MBT), an intrinsically magnetic topological insulator with potential applications in spintronics and…