相关论文: Dy adatom on MgO(001) substrate: DFT+U(HIA) study
We report low-field magnetotransport data in two-dimensional hole systems in GaAs/AlGaAs heterostructures and quantum wells, in a large density range, $2.5 \times 10^{10} \leq p \leq 4.0 \times 10^{11}$ cm$^{-2}$, with primary focus on…
Magnetism in doped transition metal dichalcogenide monolayers and van der Waals interfaced materials have motivated the search for sustainable magnetic states at the nanoscale with the prospect of building devices for spintronics…
Electronic structure calculations for atomic wire of metals like Al, Ga and In are performed for a patterned dihydrogeneted Si(001):1 $\times$ 1 in search of structures with metallic behavior. The dihydrogeneted Si(001) is patterned by…
A method to calculate the effective spin Hamiltonian for a transition metal impurity in a non- magnetic insulating host is presented and applied to the paradigmatic case of Fe in MgO. In a first step we calculate the electronic structure…
The electronic and magnetic properties of recently discovered new important constituent of the Earth's lower mantle FeO2H were investigated by means of the density functional theory combined with the dynamical mean field theory (DFT+DMFT).…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
We present a detailed ab initio study of the electronic structure and magnetic order of an Fe monolayer on the Ir(001) surface covered by adsorbed oxygen and hydrogen. The results are compared to the clean Fe/Ir(001) system, where recent…
We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…
Providing highly simplified models of strongly correlated electronic systems that challenge {\it ab initio} calculations can serve as a valuable testing ground to improve these methods. In this study, we present a comprehensive study of the…
We have investigated the magnetic Co atoms self-assembled on the ultraflat stanene on Cu(111) substrate by utilizing scanning tunneling microscopy/spectroscopy (STM/STS) in conjunction with density functional theory (DFT). By means of…
The adsorption equilibrium constants of monovalent and divalent cations to material surfaces in aqueous media are central to many technological, natural, and geochemical processes. Cation adsorption/desorption is often proposed to occur in…
We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…
We study the spin-dependent electronic structure of UTe and UT_{2}Si_{2} (T=Cu and Mn) compounds with a combination of x-ray magnetic circular dichroism measurements and first principle calculations. By exploiting the presence of sizable…
Torque magnetometry at low temperature and in high magnetic fields B is performed on a MgZnO/ZnO heterostructure incorporating a high-mobility two-dimensional electron system. We find a sawtooth-like quantum oscillatory magnetization M(B),…
Covalent substrates can give rise to a variety of magnetic interaction mechanisms among adsorbed transition metal atoms building atomic nanostructures. We show this by calculating the ground state magnetic configuration of monoatomic 3d…
We report on a density functional theory study demonstrating the coexistence of weak ferromagnetism and antiferroelectricity in boron-deficient MgB6. A boron vacancy produces an almost one dimensional extended molecular orbital, which is…
Adsorption of benzoic acid on the (110) surface of rutile, both unreconstructed and (1x2)- reconstructed ones, at saturation coverage of one benzoate per two adjacent five-coordinated Ti5c sites has been studied using DFT simulations, as…
The stability, electronic and magnetic properties of Fe atoms adsorbed on the self-assembled Bi-dimer lines nanostructure on the H/Si(001) surface are addressed by spin-density functional calculations. Our results show that Fe adatoms are…
We have carried out a density functional study of the localized constraint on the delocalized, unoccupied resonance states in a mono atomic Au chain on a NiAl(110) surface by adsorption of a CO molecule on one of the adatoms in the chain.…