相关论文: The hyperfine properties of a hydrogenated Fe/V su…
The electronic and magnetic structures of a hydrogenated and hydrogen free superlattice of 3 iron monolayers and 9 vanadium monolayers are studied using the first principle full-potential augmented-plane-wave method as implemented in WIEN2k…
Nanoscaling interstitial metal hydrides offers opportunities for hydrogenation applications by enhancing kinetics, increasing surface area, and allowing for tunable properties. The introduction of interfaces impacts hydrogen absorption…
Zigzag graphene nanoribbons patterned on graphane are studied using spin-polarized ab initio calculations. We found that the electronic and magnetic properties of the graphene/graphane superlattice strongly depends on the degree of…
The structures and electron properties of new superlattices formed on graphene by adsorbed hydrogen molecules are theoretically described. It has been shown that superlattices of the (n, 0) zigzag type with linearly arranged pairs of H…
Electronic properties of two-dimensional graphene superlattice made with partial hydrogenation were thoroughly studied via Density Functional Tight Binding approach (DFTB) which incorporates the tight-binding method into the density…
This study addresses the effect of the magnetic hyperfine interaction on the relativistic H1s wave functions. These are used to calculate the electric, magnetic, and confinement force densities acting on the 1s electron. The magnetic field…
The changes in the optical transmission of thin vanadium layers upon hydrogen absorption are found to be dominated by the volume changes of the layers and not directly linked to concentration. This effect is demonstrated by utilising the…
The magnetic hyperfine field and electric-field gradient at isolated lanthanide impurities in an Fe host lattice are calculated from first principles, allowing for the first time a qualitative and quantitative understanding of an…
Carbon and nitrogen austenites, modeled by Fe8N and Fe8C superstructures are studied by full-potential LAPW method. Structure parameters, electronic and magnetic properties as well as hyperfine interaction parameters are obtained.…
The moir\'e superlattice induced in graphene by the hexagonal boron nitride substrate modifies strongly the bandstructure of graphene, which manifests itself by the appearance of new Dirac points, accompanied by van Hove singularities. In…
Some physical properties of bcc Fe/V and Fe/Co (001) superlattices are reviewed. The dependence of the magnetic anisotropy on the in-plane strain introduced by the lattice mismatch between Fe and V is measured and compared to a theoretical…
To simultaneously achieve high hardness and high toughness in protective coatings remains a fundamental challenge. Here, we harness the superlattice architecture to combine Koehler hardening while the coherent interfaces reduce the crack…
Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work the modification of the electronic and…
Heavily doping graphene by intercalation can raise its Fermi level near an extended van Hove singularity, potentially inducing correlated electronic phases. Intercalation also modifies the band structure: dopants may hybridize with carbon…
Superlattices composed of ferromagnetic La0.6Sr0.4MnO3 and ferroelectric 0.7Pb(Mg0,33Nb0.66)O3 0.3(PbTiO3) layers were fabricated on (100) LaAlO3 substrates by pulsed laser deposition technique. Ferromagnetic and frequency independent…
Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties…
We have studied the ground state of the one dimensional Hubbard superlattice structures with different unit cell sizes in the presence of electric field. Self consistent Hartree-Fock approximation calculation is done in the weak to…
Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their simplex components. Here, first-principles calculations are performed to study the…
Two different superstructures form when atomic H is incorporated in the Fe monolayer on Ir(111). Depending on the amount of H provided, either a highly ordered p(2x2) hexagonal superstructure or an irregular roughly square structure is…
We describe the effect of the Fe layer thickness on the antiferromagnetic interlayer exchange coupling in [Fe/MgO]$_N$ superlattices. An increase in coupling strength with increasing Fe layer thickness is observed, which highlights the need…