相关论文: Theoretical study of $\alpha$-U/W(110) thin films …

Structure optimizations were performed for 1 and 2 monolayers (ML) of Fe on a 5 ML W(110) substrate employing the all-electron full-potential linearized augmented plane-wave (FP-LAPW) method. The magnetic moments were also obtained for the…

It has been reported theoretically that the intercalation of nitrogen in the voids of the rather open cubic structure of bulk Cu3N build up a magnetic structure. In an extended effort to study this system, we have investigated spin…

Ultrathin L1$_0$ films with different $c$-axis orientations relative to the film plane are promising candidates for data storage materials. In this work, within the framework of density functional theory, we calculated the magnetic…

Electronic and magnetic structure of $(100)$ films of K and Cs are calculated within the plane-wave projector augmented wave (PAW) formalism of the density functional theory (DFT) using both local spin density approximation (LSDA) and the…

An enhancement of the spin-orbit effects arising on an interface between a ferromagnet (FM) and a heavy metal (HM) is possible through the strong breaking of the structural inversion symmetry in the layered films. Here we show that the…

Electronic and structural properties of ultrathin MgO layers grown on epitaxial Fe(110) films were investigated at room temperature by means of spin-resolved photoelectron spectroscopy, Auger-electron spectroscopy, and low energy electron…

We present a detailed study of the ground-state magnetic structure of ultrathin Fe films on the surface of fcc Ir(001). We use the spin-cluster expansion technique in combination with the relativistic disordered local moment scheme to…

Angle-resolved photoemission (PE) was used to characterize the spin-density wave (SDW) state in thin films of Cr grown on W(110). The PE data were analysed using results of local spin density approximation layer-Korringa-Kohn-Rostoker…

We present a comprehensive ab initio study of structural, electronic, lattice dynamical and electron-phonon coupling properties of the Bi(111) surface within density functional perturbation theory. Relativistic corrections due to spin-orbit…

Topological materials have attracted considerable experimental and theoretical attention. They exhibit strong spin-orbit coupling both in the band structure (intrinsic) and in the impurity potentials (extrinsic), although the latter is…

First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…

The electronic and geometric properties of bulk fcc delta-plutonium and the quantum size effects in the surface energies and the work functions of the (001) ultra thin films (UTF) up to 7 layers have been investigated with periodic density…

With local density approximation + Hubbard $U$ (LDA+$U$) calculations, we show that the ferromagnetic (FM) insulating state observed in tensile-strained LaCoO$_3$ epitaxial thin films is most likely a mixture of low-spin (LS) and high-spin…

By developing a canonical approach that is exact, physically transparent and subtly different from standard methods, we present a systematic study with exact analytical calculations based on a Landau Level (LL) picture of the energetics of…

The magnetism of the Fe/Cr/Sn/Cr multilayers was studied by first-principles functional theory. The calculations by LAPW and SKKR methods showed that two solutions exist in the $Fe_9/Cr_{14}/Sn/Cr_2$ system. One of them is originated from…

We report on the structural and magnetic characterization of (110) and (001) La2/3Ca1/3MnO3 (LCMO) epitaxial thin films simultaneously grown on (110) and (001)SrTiO3 substrates, with thicknesses t varying between 8 nm and 150 nm. It is…

We consider the electromagnetic response of a topological Weyl semimetal (TWS) with a pair of Weyl nodes in the bulk and corresponding Fermi arcs in the surface Brillouin zone. We compute the frequency-dependent complex conductivities…

We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…

Growth, electronic and magnetic properties of $\gamma'$-Fe$_{4}$N atomic layers on Cu(001) are studied by scanning tunneling microscopy/spectroscopy and x-ray absorption spectroscopy/magnetic circular dichroism. A continuous film of ordered…

We report the successful stabilization of a thick bulk-like, distorted $\alpha$-Mn film with (110) orientation on a W(110) substrate. The observed $(3\times3)$ overstructure for the Mn film with respect to the original W(110) low-energy…