相关论文: Electronic Structure and Origin of Ferromagnetism …

We study the origin of the gap and the role of chemical composition in the half-ferromagnetic Heusler alloys using the full-potential screened KKR method. In the paramagnetic phase the C1_b compounds, like NiMnSb, present a gap. Systems…

We study characteristic electronic structures in an extended martini lattice model and propose its materialization in $\pi$-electron networks constructed by designated chemisorption on graphene and silicene. By investigating the minimal…

We have used single crystal X-ray diffraction methods to establish the crystal structures of a compound in the Pd-Mn-Si system and in the Pd-Mn-Ge system. The title compounds have structures related to the Fe$_2$P structure type and are…

The electronic structure of the Fe-based superconductors is discussed, mainly from the point of view of first principles calculations in relation to experimental data. Comparisons and contrasts with cuprates are made. The problem of…

The temperature-dependent electronic structures of heavy fermion compound CeB$_{6}$ are investigated thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The band structure,…

Recently, a new carbon 3D carbon allotrope named pentadiamond was proposed. Pentadiamond is composed of carbon atoms in mixed sp$^2$ and sp$^3$-like hybridization. In this work, we have carried out a detailed investigation of the electronic…

By the first-principles electronic structure calculations, we find that the ground state of the Fe-vacancies ordered TlFe$_{1.5}$Se$_2$ is a quasi-two-dimensional collinear antiferromagnetic semiconductor with an energy gap of 94 meV, in…

Here we report the electronic structure of FeS, a recently identified iron-based superconductor. Our high-resolution angle-resolved photoemission spectroscopy studies show two hole-like ($\alpha$ and $\beta$) and two electron-like ($\eta$…

Electronic structures of MC where M is the alkali and alkaline earth metals with the rocksalt structure are calculated by full potential density functional codes. We find that the spin magnetic moment in the compounds is mainly contributed…

We have investigated the electronic and magnetic properties of Co$_{1-{\rm x}}$Fe$_{\rm x}$Sb$_{3}$ skutterudites from density functional theory and Monte Carlo simulations. We find that above a certain threshold in the Fe concentration,…

Diluted magnetic semiconductors possessing intrinsic static magnetism at high temperatures represent a promising class of multifunctional materials with high application potential in spintronics and magneto-optics. In the hexagonal Fe-doped…

Correlation between geometry, electronic structure and magnetism of solids is both intriguing and elusive. This is particularly strongly manifested in small clusters, where a vast number of unusual structures appear. Here, we employ density…

In the ferrimagnetic semiconductor Mn$_3$Si$_2$Te$_6$, a colossal magnetoresistance (CMR) is observed only when a magnetic field is applied along the magnetic hard axis ($\mathbf{H}\parallel c$). This phenomenon suggests an unconventional…

Chromium dioxide CrO$_2$ belongs to a class of materials called ferromagnetic half-metals, whose peculiar aspect is to act as a metal in one spin orientation and as semiconductor or insulator in the opposite one. Despite numerous…

Elementary semiconductors are rare and attractive, especially for low-dimensional materials. Unfortunately, most of boron nanostructures were found to be metallic, despite of their typical semiconducting bulk structure. Herein, we propose a…

When a metal is subjected to strong magnetic field B nearly all measurable quantities exhibit oscillations periodic in 1/B. Such quantum oscillations represent a canonical probe of the defining aspect of a metal, its Fermi surface (FS). In…

We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…

In this article we shortly review previous and recently published experimental results that provide evidence for intrinsic, magnetic-impurity-free ferromagnetism and for high-temperature superconductivity in carbon-based materials. The…

We perform electronic structure calculations for the recently synthesized iron-based superconductor LiFeO$_2$Fe$_2$Se$_2$. In contrast to other iron-based superconductors, this material comprises two different iron atoms in 3$d^5$ and…

Electron-electron correlations affect the band gap of half-metallic ferromagnets by introducing non-quasiparticle states just above the Fermi level. In contrast to the spin-orbit coupling, a large asymmetric non-quasiparticle spectral…