相关论文: Minimum Magnetizability Principle

First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of…

Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…

Fusion research on magnetic confinement is confronted with a severe problem concerning the electron densities ne to be used in fusion devices. Indeed, high densities are mandatory for obtaining large efficiencies, whereas it is empirically…

Flat magnetic nano-elements are an essential component of current and future spintronic devices. By shaping an element it is possible to select and stabilize chosen metastable magnetic states, control its magnetization dynamics. Here, using…

Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…

We report that special care is needed when longitudinal magnetic susceptibility is computed in a magnetically ordered phase, especially in metals. We demonstrate this by studying static susceptibility in both a ferromagnetic and an…

The strong interaction, i.e., quantum chromodynamics at the low energy nuclear regime, is notoriously known to be challenging for predictive modeling. Here, we use the simplest possible nuclear effective field theory (EFT), and show that in…

A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…

Magnetism primarily describes the physics and materials science of systems presenting a magnetization -- a macroscopic order parameter characterizing electron angular momentum. The order parameter is associated with the electronic exchange…

This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…

Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…

The deterministic switching of magnetic order parameters is critically important, as it forms the fundamental basis for manipulating information states in magnetic memory devices. This work presents a general theoretical framework that…

The development of permanent magnets containing less or no rare-earth elements is linked to profound knowledge of the coercivity mechanism. Prerequisites for a promising permanent magnet material are a high spontaneous magnetization and a…

Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…

We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…

The authors present a quantity termed charge-spin susceptibility, which measures the charge response to spin degrees of freedom in strongly correlated materials. This quantity is simple to evaluate using both standard density functional…

Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…

A well-known connection between the magnetic susceptibility and the effective exchange parameter is analyzed. It is shown that all current computational schemes use a long-wave approximation which is suitable only for localized moments…

We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $\mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal…

This chapter takes a microscopic view of quantum tunneling of magnetization (QTM) in single-molecule magnets (SMMs), focusing on the interplay between exchange and anisotropy. Careful consideration is given to the relationship between…