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

The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community due to the strong dependence of magnetic properties on composition, concentration, and structural geometry of diluted alloys. To address…

We studied the structural and magnetic properties of the solid solution Fe$_{1-x}$Ni$_{x}$B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray…

The magnetic properties of the intermetallic compound FeAl are investigated using exact exchange density functional theory. This is implemented within a state of the art all-electron full potential method. We find that FeAl is magnetic with…

In order to resolve the long-standing issue of how the itinerant ferromagnetism is affected by the lattice structure and Hund's coupling, we have compared various three-dimensional lattice structures in the single- and multiorbital Hubbard…

We present a theoretical study on the magnetic signals of structural surface defects like cracks or indents combined with rough surfaces or subsurface inclusions of soft ferromagnetic metals like body-centered cubic Fe or amorphous CoFeB.…

It has been well established that nitrogen coordinated transition metal, TM-N$_{4}$-C (TM$=$Fe and Co) moieties, are responsible for the higher catalytic activity for the electrochemical oxygen reduction reaction. However, the results…

One initial and essential question of magnetism is whether the magnetic properties of a material are governed by localized moments or itinerant electrons. Here we expose the case for the weakly ferromagnetic system FeGa$_{3-y}$Ge$_y$…

The group theory framework developed by Fukutome for a systematic analysis of the various broken symmetry types of Hartree-Fock solutions exhibiting spin structures is here extended to the general many body context using spinor-Green…

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…

We investigate the mechanism behind the breakdown of the compensation of large magnetic moments leading to weak ferromagnetism. For this we use first-principles calculations within density functional theory and we focus on the weak…

Two-dimensional moire superlattices have recently emerged as a fertile ground for creating novel electronic phases of matter with unprecedented control. Despite intensive efforts, theoretical investigation of correlated moire systems has…

Theoretical studies on M$_{13}$ (M = Fe, Co, Ni) and M$_{13}$Pt$_n$ (for $n$ = 3, 4, 5, 20) clusters including the spin-orbit coupling are done using density functional theory. The magnetic anisotropy energy (MAE) along with the spin and…

In the framework of density functional theory (DFT), the structural and magnetic properties of FeN mono nitride have been investigated using the all electrons augmented spherical wave method (ASW) with a generalized gradient GGA functional…

We present a simple, general energy functional for ferromagnetic materials based upon a local spin density extension to the Stoner theory of itinerant ferromagnetism. The functional reproduces well available ab initio results and…

Many technologically useful magnetic oxides are ferrimagnetic insulators, which consist of chemically distinct cations. Here, we examine the spin dynamics of different magnetic cations in ferrimagnetic NiZnAl-ferrite…

The intermediate valence of Ce in CeCo$_5$ challenges standard density functional theory (DFT) and static DFT+$U$ approaches, which fail to capture its magnetic properties. By combining DFT+$U$ with exact diagonalization of the Anderson…

Electronic structure calculations were performed on the compound CoS$_2$, an itinerant ferromagnet whose magnetic properties can be understood in terms of spin fluctuation theory. We have identified nesting features in the Fermi surface of…

Ternary iron nitrides are of considerable interest due to their diverse magnetic properties. We find, based on first principles calculations, that the relatively minor structural distortion from the cubic antiperovskite structure in…

The magnetocrystalline anisotropy energies (MAEs) of the ferromagnetic metals bcc Fe, fcc and hcp Co, and fcc Ni have been calculated by using the {\it ab initio} tight-binding method. Disentangling the strong correlation among the $d$…

We have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+Hubbard $U$ and local density approximation + dynamic mean…