Related papers: Surface parameters of ferritic iron-rich Fe-Cr all…
Ultrafine-grained aluminum alloys offer interesting multifunctional properties with a combination of high strength, low electrical resistivity, and low density. However, due to thermally induced grain coarsening, they typically suffer from…
The evolution of fractal surface structures with flattening of asperities was investigated using isotropically roughened aluminium surfaces loaded in compression. It was found that asperity amplitude, mean roughness and fractal dimension…
The interplay between linearly dispersing or Dirac-like, and flat electronic bands, for instance, in the kagome ferromagnets, has attracted attention due to a possible interplay between topology and electronic correlations. Here, we report…
We calculated the self-energy corrections beyond the mean-field solution of the rotating antiferromagnetism theory using the functional integral approach. The frequency dependence of the scattering rate ${1}/{\tau}$ is evaluated for…
Surface properties of mixtures of charged platelike colloids and salt in contact with a charged planar wall are studied within density functional theory. The particles are modeled by hard cuboids with their edges constrained to be parallel…
We theoretically analyze the surface density of states of heavy fermion materials such as CeCoIn$_5$. Recent experimental progress made it possible to locally probe the formation of heavy quasi-particles in these systems via scanning…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
A Magnetic Cluster Expansion (MCE) model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed using DFT data spanning binary and ternary alloy configurations. Using this MCE model Hamiltonian, we perform Monte Carlo…
A superconducting transition temperature Tc as high as 100 K was recently discovered in 1 monolayer (1ML) FeSe grown on SrTiO3 (STO). The discovery immediately ignited efforts to identify the mechanism for the dramatically enhanced Tc from…
Hydrogen is a promising candidate for the light element in terrestrial planetary cores. Its incorporation into iron causes significant volume expansion, leading to a substantial density deficit. Although extensive studies have been…
In weakly ferromagnetic materials, already small changes in the atomic configuration triggered by temperature or chemistry can alter the magnetic interactions responsible for the non-random atomic-spin orientation. Different magnetic…
BaFe$_2$As$_2$ with transition-metal doping exhibits a variety of rich phenomenon from coupling of structure, magnetism, and superconductivity. Using density functional theory, we systematically compare the Fermi surfaces (FS), formation…
Density functional theory was used to study the nonmagnetic (NM) and ferromagnetic (FM) phases of face-centered cubic cerium. Functionals of four levels of approximations for the exchange-correlation energy were used: LDA, PBE, LDA/PBE+$U$,…
The correlated electronic structure of iron, cobalt and nickel is investigated within the dynamical mean-field theory formalism, using the newly developed full-potential LMTO-based LDA+DMFT code. Detailed analysis of the calculated electron…
The electronic band structure of bulk ferromagnetic iron is explored by angle-resolved photoemission for electron correlation effects. Fermi surface cross-sections as well as band maps are contrasted with density functional calculations.…
The atomically clean surface of the iron-based superconductor FeTe0.55Se0.45 is investigated by low-temperature STM with different tip apex states. By manipulating a single Fe atom onto the tip apex, signatures of the orbital nature of the…
We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride…
Within the same failure mode, iron has the lowest ideal tensile strength among the transition metals crystallizing in the body-centered cubic structure. Here, we demonstrate that this anomalously low strength of Fe originates partly from…
Nitrogen (N) is a key alloying element that enhances the performance of Fe-Ni-Cr austenitic stainless steels, improving austenite stability, corrosion resistance, and yield strength. However, the role of N in modifying chemical ordering,…
Chromium substituted cobalt ferrite with grain size less than the single domain (approx. 70 nm) has been prepared by the sol-gel method. XRD analysis reveals that the samples crystallize to cubic symmetry with spacegroup number 227. Two…