相关论文: Electronic structure, hyperfine interactions and d…
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…
In the active search for potentially promising candidates for spintronic applications, we focus on the intermetallic ferromagnetic Mn5Ge3 compound and perform accurate first-principles FLAPW calculations within density functional theory.…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
We have investigated the electronic structure of nano-sized iron oxide by scanning tunnelling microscopy (STM) and spectroscopy (STS) as well as by photoelectron spectroscopy. Nano particles were produced by thermal treatment of Ferritin…
We investigate the structural, electronic, and magnetic properties of the hypothetical compound BaFePn2 (Pn = As and Sb), which is isostructural to the parent compound of the high temperature superconductor LaFeAsO1-xFx. Using density…
The electronic structure in unconventional superconductors holds a key to understand the momentum-dependent pairing interactions and the resulting superconducting gap function. In superconducting Fe-based chalcogenides, there have been…
Magnetic materials for specific applications require an accurate control and complete comprehension of their magnetic properties. In particular, nanoparticles embedded in a polycrystalline matrix emerge as good candidates for applications…
The cathode properties of Na2MTiO4 (M: transition-metal element) are investigated by means of density-functional-theory calculations. The stability between the layered structure and the disordered structure are focused in comparison with…
Structural, magnetic and electronic structural properties of Ni0.2Cd0.3Fe2.5-xAlxO4 ferrites nanoparticles have been studied x-ray diffraction (XRD), transmission electron microscopy (TEM), dc magnetization, and near edge x-ray absorption…
First-principles FLAPW-GGA calculations have been performed with the purpose to determine the peculiarities of the structural, electronic, magnetic properties and stability for a family of related ether carbides M3W3C and M6W6C (where M= Fe…
We have studied the anomalous Nernst effect (ANE) in [Fe3O4/Pt]-based heterostructures, by measuring the ANE-induced electric field with a magnetic field applied normal to the sample surface, in the perpendicular magnetized configuration,…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…
Nanotechnology's impact on semiconductor industry advancement, particularly through the engineering of nanostructures like nanowires, opens new possibilities for material functionality due to the tunable physical properties of…
On the basis of density functional calculations, we report on a comprehensive study of the influences of atomic arrangement and Ni substitution for Al on the ground state structural and magnetic properties for Fe$_2$Ni$_{1+x}$Al$_{1-x}$…
We present results for the electronic structure of alpha uranium using a recently developed quasiparticle self-consistent GW method (QSGW). This is the first time that the f-orbital electron-electron interactions in an actinide has been…
We describe the correlated electronic structure of a prototype Fe-pnictide superconductor, $SmO_{1-x}F_{x}FeAs$, using LDA+DMFT. Strong, multi-orbital electronic correlations generate a low-energy pseudogap in the undistorted phase, giving…
Using the local spin-density approximation (LSDA) and the (non self-consistent) GW approach, the (quasi-particle) band structure is calculated for MnTe in zinc-blende geometry. Different parameters characterizing the electronic structure…
The electronic, magnetic, and thermodynamic properties of ordered and chemically disordered FeRh alloy is studied using ab-initio methods. The equiatomic Fe$_{50}$Rh$_{50}$ composition is reported for both ordered and disordered phases.…
Structural, magnetic and ferromagnetic resonance characterization studies have been performed on lay-ered ferromagnetic-ferroelectric oxides that show strong magnetoelectric coupling. The samples contained thick films of ferrites or…
Neutron scattering techniques are used to investigate the crystalline and magnetic structure of LuFe$_{0.75}$Mn$_{0.25}$O$_{3}$ in bulk polycrystalline form. We find that the crystalline structure is described by the hexagonal P6$_{3}$cm…