相关论文: Structural and Magnetic Properties of Trigonal Iro…
Using density functional theory, we carried out systematic calculations for a series of ultrathin iron layers with thicknesses ranging from one atomic monolayer to eleven monolayers (up to about 1.5 nm). We considered three cases: (1) iron…
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the…
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 aim of this work is to investigate the structural and magnetic characteristics of Fe thin films with a triangular (hexagonal) lattice surfaces (fcc (111) and bcc (111)). The properties of these structures have been calculated using…
The electronic structure of thin films of FeTe grown on Bi$_2$Te$_3$ is investigated using angle-resolved photoemission spectroscopy, scanning tunneling microscopy and first principles calculations. As a comparison, data from cleaved bulk…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
The epitaxial growth of complex oxide thin films provide three avenues to generate unique properties: the ability to influence the 3-dimensional structure of the film, the presence of a surface, and the generation of an interface. In all…
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$d$…
The confluence of state-of-the-art electronic-structure computations and modern synthetic materials growth techniques is proving indispensable in the search for and discovery of new functionalities in oxide thin films and heterostructures.…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an orthogonal $d$-band tight-binding model for iron with only two…
Electrical iron silicon steel is the most commonly used soft magnetic material in electrical energy conversion and transmission, and its demand is expected to increase with the need for electrification of the transportation sector and the…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
Single crystal elastic constants of bcc iron and bct FeC and FeN alloys, martensites, have been evaluated by ab initio calculations based on the density functional theory. The energy of a strained crystal has been computed using the…
Thin films of TbMnO3 have been grown on SrTiO3 substrates. The films grow under compressive strain and are only partially clamped to the substrate. This produces remarkable changes in the magnetic properties and, unlike the bulk material,…
The layering approach used in fused filament fabrication (FFF) enables creation of complex designs generated by topology optimization. Defects associated with the layer-by-layer process, introduce considerable random variability to the…
The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…
The rich novel materials class of iron based superconductors turned out to exhibit a very complex electronic structure, despite of the simplicity of their crystal structures. For various approaches to study the instability against magnetic…
Combining multiple degrees of freedom in strongly-correlated materials such as transition-metal oxides would lead to fascinating magnetic and magnetocaloric features. Herein, the strain effects are used to markedly tailor the magnetic and…
The main problem in theoretical analysis of structures with strong confinement is the fact that standard mathematical tools: differential equations and Fourier's transformations are no longer applicable. In this paper we have demonstrated…