相关论文: Correlation effects in Co/Cu and Fe/Cr magnetic mu…

The electronic structure and magnetic properties of the graphene/Fe/Ni(111) system were investigated via combination of the density functional theory calculations and electron-spectroscopy methods. This system was prepared via intercalation…

The electronic structure of HfZn$_{2}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that HfZn$_{2}$ shows ferromagnetic instability. Large enhancement of the…

The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe$_{1-x}$Co$_{x}$Si. Having compared different models we conclude…

The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…

The quasi-two-dimensional nature of the charge carriers energy spectrum in layered conductors leads to specific effects in an external magnetic field. The magnetoresistance of layered conductors in a wide range of strong magnetic fields…

We have investigated the field-induced-changes in both the magnetization and the polarization in ferromagnet/Insulator/ferroelectric (FM/I/FE) multilayer by following both the Stoner-Wohlfarth (SW) model and the Landau theory. It has been…

This work explores the static and dynamic magnetic properties of weakly antiferromagnetically coupled Fe/Ti superlattices, emphasizing the link between magnetic behavior and structural characteristics. HRTEM and XRD analyses confirm…

The full three dimensional dispersion of the pi-bands, Fermi velocities and effective masses are measured with angle resolved photoemission spectroscopy and compared to first-principles calculations. The band structure by density-functional…

Chemical interaction and changes in local electronic structure of Cr, Fe, Co, Ni and Cu transition metals (TMs) upon formation of an $Al_{8}Co_{17}Cr_{17}Cu_{8}Fe_{17}Ni_{33}$ compositionally complex alloy (CCA) have been studied by X-ray…

This paper has two parts. The first part uses a single point of view to discuss the reflection and averaging mechanisms of spin-transfer between current-carrying electrons and the ferromagnetic layers of magnetic/non-magnetic…

Recently, superconductivity was discovered in the infinite layer of hole-doped nickelates NdNiO$_{2}$. Contrary to this, superconductivity in LaNiO$_{2}$ is still under debate. This indicates the crucial role played by the $f$ electrons on…

Magnetic multilayers are a rich class of materials systems with numerous highly tunable physical parameters that determine both their magnetic and electronic properties. Here we present a comprehensive experimental study of a novel system,…

Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to…

Despite similarities in formulae and local structures of Zr2CoH5 and Mg2CoH5, they are shown from ab initio calculations to present contrasted electronic, magnetic, mechanical and bonding properties due to the environment of cobalt with…

We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…

The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…

Coal-derived graphene-like material and its addition to FCC copper are investigated using ab initio plane wave density functional theory (DFT). We explore ring disorder in the sp2 carbon, and functional impurities such as oxides (-O), and…

We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…

We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…

Structural and dynamic correlations in the ground state of the one-dimensional Fermi one-component plasma are studied by Quantum Monte Carlo simulations. Results are presented for the pair correlation function, static structure factor, the…