相关论文: Assessing the SCAN functional for itinerant electr…

A density functional theory of ferromagnetism in heterostructures of compound semiconductors doped with magnetic impurities is presented. The variable functions in the density functional theory are the charge and spin densities of the…

The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…

Thermodynamics of itinerant magnets is studied using a classical model with one parameter characterizing the degree of itinerancy. Monte Carlo simulations for bcc and fcc lattices are compared with the mean-field approximation and with the…

We theoretically investigate the itinerant ferromagnetic transition of a spherically trapped ultracold Fermi gas with spin imbalance under strongly repulsive interatomic interactions. Our study is based on a self-consistent solution of the…

We utilize a single atom substitution technique with spectroscopic imaging in a scanning tunneling microscope (STM) to visualize the anisotropic spatial structure of magnetic and non-magnetic transition metal acceptor states in the GaAs…

Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties…

The work reports nonmagnetic behavior (0.04 $\mu$B) in two-dimensional (2D) V2C-OF MXene and ferromagnetism in MnO$_2$ adsorbed V2C-OF MXene. The density functional theory (DFT) calculations were carried out to study the magnetic moments of…

The transport properties of diluted magnetic semiconductors (DMS) are calculated using dynamical mean field theory (DMFT) and Boltzmann transport theory. Within DMFT we study the density of states and the dc-resistivity, which are strongly…

The structure and static magnetic properties - saturation magnetization, perpendicular anisotropy, spectroscopic g-factor, and orbital magnetization - of thin-film 3d transition metal alloys are determined over the full range of alloy…

Kohn-Sham density functional theory (DFT) is widely used for screening color centers in semiconductors. While the Perdew-Burke-Ernzerhof (PBE) functional is efficient, it often lacks precision in describing defects. 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…

We probe the spin dynamics in a thin magnetic film at ferromagnetic resonance by nuclear resonant scattering of synchrotron radiation at the 14.4 keV resonance of $^{57}$Fe. The precession of the magnetization leads to an apparent reduction…

Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…

We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…

We present an implementation of time-dependent density functional perturbation theory for spin fluctuations, based on planewaves and pseudopotentials. We compute the dynamic spin susceptibility self-consistently by solving the…

We present a density functional theory study of the carrier-density and strain dependence of magnetic order in two-dimensional (2D) MAX$_3$ (M= V, Cr, Mn, Fe, Co, Ni; A= Si, Ge, Sn, and X= S, Se, Te) transition metal trichalcogenides. Our…

Density functional theory (DFT) in chemistry and materials science aims for "chemical accuracy," but this goal is challenged by the need to approximate the exact exchange-correlation (XC) energy functional. The r$^2$SCAN, meta-generalized…

Developing a comprehensive magnetic theory for correlated itinerant magnets poses challenges due to the difficulty in reconciling both local moments and itinerant electrons. In this work, we investigate the microscopic process of magnetic…

The van der Waals ferromagnet Fe$_3$GeTe$_2$ has recently attracted extensive research attention due to its intertwined magnetic, electronic and topological properties. Here, using high-resolution angle-resolved photoemission spectroscopy,…

Spin gapped metals have recently emerged as promising candidates for spintronic and nanoelectronic applications, enabling functionalities such as sub-60mV/dec switching, negative differential resistance, and non-local spin-valve effects in…