相关论文: Comparative study of DFT+$U$ functionals for non-c…

A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of $d$-electron localization in oxides are treated within the DFT+$U$ approach…

We report first-principles calculations of the electronic structure, magnon excitations, and phonons in magnetite (Fe$_3$O$_4$), jacobsite (MnFe$_2$O$_4$), and mixed manganese-zinc ferrites (Mn$_{x}$,Zn$_{1-x}$)Fe$_2$O$_4$ for…

We employ density functional theory within a non-collinear framework to investigate the magnetic properties of the octanuclear molecular rings Cr$_8$ and V$_8$. Our aim is to generalize the evaluation of the effective magnetic interactions…

Altermagnetism is a topic that has lately been gaining attention and the RuO$_2$ compound is among one of the most studied altermagnetic candidates. However, the survey of available literature on RuO$_2$ properties suggests that there is no…

We have evaluated the successes and failures of the Hubbard-corrected density functional theory (DFT+U) approach to study Mg doping of LiCoO$_2$. We computed the effect of the U parameter on the energetic, geometric and electronic…

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…

We show that proper control of magnetization textures can be achieved in noncollinear antiferromagnets. This opens the versatile toolbox of domain-wall manipulation in the context of a different family of materials. In this way, we show…

Magnetic anisotropy phenomena in bimetallic antiferromagnets Mn$_2$Au and MnIr are studied by first-principles density functional theory calculations. We find strong and lattice-parameter dependent magnetic anisotropies of the ground state…

Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…

Stabilization of unusual spin-orbit driven magnetic orderings are achieved for chains of Mn atoms deposited on a W(110) substrate. First-principles electronic structure calculations show that the ground state spin configuration is…

We report tests of various density functionals for ferromagnetic, Fe, Co and Ni with a focus on characterizing the behavior of the so-called strongly constrained and appropriately normed (SCAN) functional. It is found that SCAN is closer in…

Multi-band Gutzwiller-correlated wave functions reconcile the contrasting concepts of itinerant band electrons versus electrons localized in partially filled atomic shells. The exact evaluation of these variational ground states in the…

We make use of the strong spin-charge coupling in the electron-doped cuprate $\mathrm{Nd}_{2-x}\mathrm{Ce}_x\mathrm{CuO}_4$ to probe changes in its spin system via magnetotransport measurements. We present a detailed study of the…

According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…

Characterizing the anisotropic structure in noncollinear antiferromagnets is essential for antiferromagnetic spintronics. In this work, we provide a microscopic theory linking the anisotropy effects induced by the rigid-body rotation of…

GeCu2O4 exhibits a tetragonal spinel structure due to the strong Jahn-Teller distortion associated with Cu2+ ions. We show that its magnetic structure can be described as slabs composed of a pair of layers with orthogonally oriented spin…

The ground-state properties of CuFeAs were investigated by applying density functional theory calculations within generalized gradient approximation (GGA) and GGA+U. We find that the bicollinear antiferromagnetic state with antiparallel…

We report a detailed investigation of the magnetic order in 192 stable magnetic two-dimensional materials from the Computational 2D Materials Database having one magnetic atom in the unit cell. The calculations are based on a systematic…

Although the density functional theory plus Hubbard $U$ correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received…

We use neutron scattering to study the influence of a magnetic field on spin structures of Nd$_2$CuO$_4$. On cooling from room temperature, Nd$_2$CuO$_4$ goes through a series of antiferromagnetic (AF) phase transitions with different…