Related papers: Dy adatom on MgO(001) substrate: DFT+U(HIA) study
First principles density functional theory DFT+U calculations and experimental neutron diffraction structure analyses were used to determine the low-temperature crystallographic and magnetic structure of bixbyite Mn2O3. The energies of…
Doped transition-metal dichalcogenides monolayers exhibit exciting magnetic properties for the benefit of two-dimensional spintronic devices. Using density functional theory (DFT) incorporating Hubbard-type of correction (DFT$+U$) to…
Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our comprehensive study of the electronic structure shows that…
The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been…
Transition-metal compounds represent a fascinating playground for exploring the intricate relationship between structural distortions, electronic properties, and magnetic behaviour, holding significant promise for technological…
Dysprosium (Dy) is the most magnetic element on the periodic table, making it excellent for studying dipolar atom-atom interactions. We report on a simple Dy MOT that captures atoms directly from the thermal beam using a single diode-laser…
Single atomic adsorbates on ultrathin insulating films provide a promising route toward bottom-up quantum architectures based on atomically identical yet individually addressable spin qubits on solid surfaces. A key challenge in engineering…
The adsorption of 1,4-benzenediamine (BDA) on the Au(111) surface and azobenzene on the Ag(111) surface is investigated using density functional theory (DFT) with a non-local density functional (vdW-DF) and a semi-local…
We investigate the origin of satellite features that appear in the high-resolution x-ray absorption spectra measured at the uranium M 4 edge in compounds where the uranium atoms are in the U 6+ oxidation state. We employ a material-specific…
The structural and magnetic properties of Fe octaethylporphyrin (OEP) molecules on Cu(001) have been investigated by means of density functional theory (DFT) methods and X-ray absorption spectroscopy. The molecules have been adsorbed on the…
In a very recent x-ray magnetic circular dichroism experiment concerning with Ru and Rh impurities and metal films on Ag(001) substrate, no local magnetic momen ts were displayed in direct contradiction with previous theoretical works. It…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
Scanning tunneling microscope data from a dinuclear Co(II) complex adsorbed on Au(111) are analysed using density functional theory calculations. We find that the interaction with the substrate substantially changes the geometry of the…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the $5d^1$ double perovskite Ba$_2$MgReO$_6$. Combining density-functional theory (DFT) and dynamical mean-field theory (DMFT), we…
The effect of hydrogen adsorption on the magnetic properties of an Fe$_3$ cluster immersed in a Cu(111) surface has been calculated using densifty functional theory and the results used to parametrize an Alexander-Anderson model which takes…
The results of DFT GGA calculations on oxygen molecules adsorbed upon the (001) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i)…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
In a quest of enriching the area of d0 magnetism in oxide materials, we have undertaken to study Mg-doped TiO2 compounds. The Ti1-xMgxO2 (x=0, 0.02, 0.04 and 0.06) nanoparticles were prepared by solid-state reaction route. The X-ray…
The electronic structure of ultra-small Au clusters on thin MgO/Ag(001) films has been analyzed by scanning tunneling spectroscopy and density functional theory. The clusters exhibit two-dimensional (2D) quantum well states, whose shapes…