Related papers: Influence of carbon and nitrogen on electronic str…
Iron nitride Fe4N is studied by full-potential LAPW method. Structure parameters, electronic and magnetic properties as well as hyperfine interaction parameters are obtained. We observe perfect agreement with experimental results.…
In the present paper, we have studied atomic structure of nitrogenous austenite. High precision ab-initio calculation was utilized for the calculation of the pair potentials of interatomic interactions N-N in FCC Fe lattice. These…
: We study the effect of hydrogen on the electronic, magnetic and hyperfine structures of an iron-vanadium superlattice consisting of three Fe monolayers and nine V monolayers. The contact charge density ({\rho}), the contact hyperfine…
First-principles calculations of the effect of carbon coverage on the atomic, electronic and magnetic structure of nickel and iron substrates demonstrate insignificant changes in the interatomic distances and magnetic moments on the atoms…
Within the framework of the lattice-statics and static fluctuation-wave methods, the available energies of strain-induced interaction of interstitial-interstitial, interstitial-substitutional and substitutional-substitutional impurity…
The alloying elements introduced into carbon steel to enhance its mechanical properties also diffuse into cementite (Fe$_3$C) particles, modifying their characteristics and thereby influencing the overall performance of the steel. This…
TThe effects of alloying elements on diffusion pathways and migration energies of interstitial carbon in austenite (f.c.c.) and ferrite (b.c.c.) are studied using density functional theory first-principles calculations. The binding energies…
Full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential has been applied for the study of structural, elastic and electronic properties of the…
The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange-correlation potential (FLAPW-GGA) is used to predict the electronic and elastic properties of the newly discovered…
Recently, new FeAs based high-temperature superconductors CaAFe4As4 (A=K, Rb, Cs) with a layered tetragonal crystal structure were synthesized (TC ~ 30 K). In this Letter, we report for the first time the band structures, Fermi surface…
We have performed photoemission studies of the electronic structure in LiC$_6$ and KC$_8$, a non-superconducting and a superconducting graphite intercalation compound, respectively. We have found that the charge transfer from the…
Structural (lattice parameters and sublattice occupancies) and electronic (charge-density and electric field gradient) properties in a series of compounds mu-Fe_(100-x)Mo_x were studied experimentally (X-ray diffraction and Mossbauer…
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…
By means of first-principles calculations, the electronic structure and chemical bonding for the recently discovered tetragonal (s.g. P4/n; # 85) superconducting (Tc ~ 25K) phase Ca10(Pt4As8)(Fe2As2)5 have been examined in details, and the…
We have synthesized the bulk form of the superparamagnetic nanocomposites of Fe nanoparticles and activated carbon. Here highly porous feature of activated carbon and magnetic properties of Fe nanoparticles were combined together to form…
Super-hard C5 with lon topology (lon: Lonsdaleite hexagonal diamond) and characterized by the presence of sp3 and sp2 -like carbon sites is devised from crystal chemistry and used as template matrix structure for identifying original…
The lattice dynamics of the superconducting materials LaFeSiH and LaFeSiO as well as their intermetallic precursor LaFeSi are investigated by polarized Raman spectroscopy and first-principles calculations, together with X-ray and advanced…
The electronic structure of FeSe, the simplest iron based superconductor (Fe-SC), conceals a potential of dramatic increase of Tc that realizes under pressure or in a single layer film. This is also the system where nematicity, the…
New Fe-pnictide heterostructures of the type LnOFeAs/BaFe$_2$As$_2$ (Ln = La, Sm) were grown by pulsed laser deposition (PLD) and investigated. Their common structural unit of [Fe$_2$As$_2$] planes allows perfect matching between the…
We use large scale ab-initio calculations to describe electronic structures of graphene, graphene nanoribbons, and carbon nanotubes periodically perforated with nanopores. We disclose common features of these systems and develop a unified…